25126798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 19 19 21 21 22 23 2 10 14 17 18 23 16 20 22 39 20 23 8 9 10 24 11 25 26 12 27 28 13 29 12 30 31 32 33 16 34 35 15 36 17 18 37 19 20 21 22 38 40 41 1 1 1 2 1 2 3 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 10 1 7 13 29 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 3.366 2.366 2 6.1239 4.6783 2.866 3.5471 4.0471 2.5689 3.9538 3.3779 2.4644 4.9483 3.675 2.866 5.5361 2.057 2.866 3.732 3.732 4.6783 5.2619 2 4.1662 4.5487 4.4619 1.9489 2.5041 4.206 3.8795 3.0679 2.2728 1.858 4.7774 5.5056 4.2647 1.4674 4.8709 4.8709 5.8819 1.4631 0.8006 0.8006 -2.2383 3.1231 -3.543 -3.7383 2.5231 3.3892 2.7311 1.6096 4.1323 3.7256 1.5051 -0.1505 -0.7383 2.3141 -0.1505 -1.7383 -2.2383 -3.2383 -1.9335 -2.7383 -3.2383 2.4907 3.0247 3.8499 2.7311 2.1144 1.0432 4.4967 4.6692 4.3152 3.5967 0.9091 1.2333 -0.3421 -0.3421 -1.3442 -4.1323 -2.7383 -3.5483 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 1 1 2 3 3 5 5 6 6 10 14 15 18 19 19 21 2 14 17 18 23 20 22 20 23 13 15 17 19 20 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000001E2C400002C000000000000005801FE00001C00180000000D28C11F043DB0DEC99000B20736676400928429B182A019D9A038649888A8E2C0D9D184A408689802C8C82F1080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>)-3-cyclopentyl-3-[4-(7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFNKQEVNSGCOJV-OAHLLOKOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.15929460 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 306.15929460 23 1 1 0 0 0 0 0 1 -1