(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C154H172Cl3F4N43O8 — CID 158409907

IUPAC(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCOc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)cnn3C(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3Cl)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3ccn4C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnn3CC(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nn(C)c4ccccc34)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1
InChIInChI=1S/C28H31N7O.C27H30N8O.C26H29ClN6O2.C25H26ClFN6O.C24H29ClN8O2.C24H27F3N8O/c1-18-15-33(17-20(18)14-29)27-19(2)16-35-26(30-27)13-23(31-35)25-8-4-5-11-34(25)28(36)22-7-6-9-24-21(22)10-12-32(24)3;1-17-14-33(16-19(17)13-28)26-18(2)15-35-24(29-26)12-21(30-35)23-10-6-7-11-34(23)27(36)25-20-8-4-5-9-22(20)32(3)31-25;1-16-13-31(15-18(16)12-28)25-17(2)14-33-24(29-25)11-22(30-33)23-6-4-5-9-32(23)26(34)20-10-19(35-3)7-8-21(20)27;1-15-12-31(14-17(15)11-28)24-16(2)13-33-23(29-24)10-21(30-33)22-5-3-4-8-32(22)25(34)19-9-18(27)6-7-20(19)26;1-14(2)33-22(17(25)10-27-33)24(35)31-7-5-4-6-19(31)18-8-21-28-23(15(3)11-32(21)29-18)30-12-16(9-26)20(34)13-30;1-15-11-32(13-17(15)10-28)22-16(2)12-34-21(30-22)9-18(31-34)19-5-3-4-8-33(19)23(36)20-6-7-29-35(20)14-24(25,26)27/h6-7,9-10,12-13,16,18,20,25H,4-5,8,11,15,17H2,1-3H3;4-5,8-9,12,15,17,19,23H,6-7,10-11,14,16H2,1-3H3;7-8,10-11,14,16,18,23H,4-6,9,13,15H2,1-3H3;6-7,9-10,13,15,17,22H,3-5,8,12,14H2,1-2H3;8,10-11,14,16,19-20,34H,4-7,12-13H2,1-3H3;6-7,9,12,15,17,19H,3-5,8,11,13-14H2,1-2H3/t18-,20+,25-;17-,19+,23-;16-,18+,23-;15-,17+,22-;16-,19+,20+;15-,17+,19-/m000010/s1
InChIKeyGZEFESXWORNQTA-NCOFIIDISA-N
MW2935.71 g/mol
LogP24.75
Rot. Bonds21

About (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 158409907) has the molecular formula C154H172Cl3F4N43O8 and a molecular weight of 2935.71 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID158409907
Molecular FormulaC154H172Cl3F4N43O8
Molecular Weight2935.71 g/mol
Exact Mass2932.34
IUPAC Name(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCOc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)cnn3C(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3Cl)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3ccn4C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnn3CC(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nn(C)c4ccccc34)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1
InChIInChI=1S/C28H31N7O.C27H30N8O.C26H29ClN6O2.C25H26ClFN6O.C24H29ClN8O2.C24H27F3N8O/c1-18-15-33(17-20(18)14-29)27-19(2)16-35-26(30-27)13-23(31-35)25-8-4-5-11-34(25)28(36)22-7-6-9-24-21(22)10-12-32(24)3;1-17-14-33(16-19(17)13-28)26-18(2)15-35-24(29-26)12-21(30-35)23-10-6-7-11-34(23)27(36)25-20-8-4-5-9-22(20)32(3)31-25;1-16-13-31(15-18(16)12-28)25-17(2)14-33-24(29-25)11-22(30-33)23-6-4-5-9-32(23)26(34)20-10-19(35-3)7-8-21(20)27;1-15-12-31(14-17(15)11-28)24-16(2)13-33-23(29-24)10-21(30-33)22-5-3-4-8-32(22)25(34)19-9-18(27)6-7-20(19)26;1-14(2)33-22(17(25)10-27-33)24(35)31-7-5-4-6-19(31)18-8-21-28-23(15(3)11-32(21)29-18)30-12-16(9-26)20(34)13-30;1-15-11-32(13-17(15)10-28)22-16(2)12-34-21(30-22)9-18(31-34)19-5-3-4-8-33(19)23(36)20-6-7-29-35(20)14-24(25,26)27/h6-7,9-10,12-13,16,18,20,25H,4-5,8,11,15,17H2,1-3H3;4-5,8-9,12,15,17,19,23H,6-7,10-11,14,16H2,1-3H3;7-8,10-11,14,16,18,23H,4-6,9,13,15H2,1-3H3;6-7,9-10,13,15,17,22H,3-5,8,12,14H2,1-2H3;8,10-11,14,16,19-20,34H,4-7,12-13H2,1-3H3;6-7,9,12,15,17,19H,3-5,8,11,13-14H2,1-2H3/t18-,20+,25-;17-,19+,23-;16-,18+,23-;15-,17+,22-;16-,19+,20+;15-,17+,19-/m000010/s1
InChIKeyGZEFESXWORNQTA-NCOFIIDISA-N
XLogP24.75
TPSA553.03 Ų
H-Bond Donors1
H-Bond Acceptors45
Rotatable Bonds21
Heavy Atoms212
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002935.71
LogP ≤ 524.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1045

Analyze (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 158409907) is (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is COc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(Cl)cnn3C(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3Cl)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3ccn4C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnn3CC(F)(F)F)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nn(C)c4ccccc34)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.
What is the InChIKey of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is GZEFESXWORNQTA-NCOFIIDISA-N. The full InChI is InChI=1S/C28H31N7O.C27H30N8O.C26H29ClN6O2.C25H26ClFN6O.C24H29ClN8O2.C24H27F3N8O/c1-18-15-33(17-20(18)14-29)27-19(2)16-35-26(30-27)13-23(31-35)25-8-4-5-11-34(25)28(36)22-7-6-9-24-21(22)10-12-32(24)3;1-17-14-33(16-19(17)13-28)26-18(2)15-35-24(29-26)12-21(30-35)23-10-6-7-11-34(23)27(36)25-20-8-4-5-9-22(20)32(3)31-25;1-16-13-31(15-18(16)12-28)25-17(2)14-33-24(29-25)11-22(30-33)23-6-4-5-9-32(23)26(34)20-10-19(35-3)7-8-21(20)27;1-15-12-31(14-17(15)11-28)24-16(2)13-33-23(29-24)10-21(30-33)22-5-3-4-8-32(22)25(34)19-9-18(27)6-7-20(19)26;1-14(2)33-22(17(25)10-27-33)24(35)31-7-5-4-6-19(31)18-8-21-28-23(15(3)11-32(21)29-18)30-12-16(9-26)20(34)13-30;1-15-11-32(13-17(15)10-28)22-16(2)12-34-21(30-22)9-18(31-34)19-5-3-4-8-33(19)23(36)20-6-7-29-35(20)14-24(25,26)27/h6-7,9-10,12-13,16,18,20,25H,4-5,8,11,15,17H2,1-3H3;4-5,8-9,12,15,17,19,23H,6-7,10-11,14,16H2,1-3H3;7-8,10-11,14,16,18,23H,4-6,9,13,15H2,1-3H3;6-7,9-10,13,15,17,22H,3-5,8,12,14H2,1-2H3;8,10-11,14,16,19-20,34H,4-7,12-13H2,1-3H3;6-7,9,12,15,17,19H,3-5,8,11,13-14H2,1-2H3/t18-,20+,25-;17-,19+,23-;16-,18+,23-;15-,17+,22-;16-,19+,20+;15-,17+,19-/m000010/s1.
What are the key properties of (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 2935.71 g/mol, XLogP of 24.75, 21 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(2S)-1-(2-chloro-5-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-chloro-5-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-chloro-1-propan-2-ylpyrazole-5-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindazole-3-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(1-methylindole-4-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 158409907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).