(3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C162H186Cl2FN39O9S — CID 159831362

IUPAC(3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCCSc1ccc(F)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c1.Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c2[nH]ncc2c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3OC(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(CO)n3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3Cl)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3OC3CCCC3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1
InChIInChI=1S/C30H36N6O2.C28H33ClN6O2.C27H31FN6OS.C27H30N8O.C25H27ClN6O.C25H29N7O2/c1-20-17-34(19-22(20)16-31)29-21(2)18-36-28(32-29)15-25(33-36)26-12-7-8-14-35(26)30(37)24-11-5-6-13-27(24)38-23-9-3-4-10-23;1-17(2)37-25-9-8-21(29)11-22(25)28(36)34-10-6-5-7-24(34)23-12-26-31-27(19(4)15-35(26)32-23)33-14-18(3)20(13-30)16-33;1-4-36-20-8-9-22(28)21(11-20)27(35)33-10-6-5-7-24(33)23-12-25-30-26(18(3)15-34(25)31-23)32-14-17(2)19(13-29)16-32;1-16-8-19-12-29-31-25(19)21(9-16)27(36)34-7-5-4-6-23(34)22-10-24-30-26(18(3)14-35(24)32-22)33-13-17(2)20(11-28)15-33;1-16-13-30(15-18(16)12-27)24-17(2)14-32-23(28-24)11-21(29-32)22-9-5-6-10-31(22)25(33)19-7-3-4-8-20(19)26;1-16-12-30(14-18(16)11-26)24-17(2)13-32-23(28-24)10-21(29-32)22-8-3-4-9-31(22)25(34)20-7-5-6-19(15-33)27-20/h5-6,11,13,15,18,20,22-23,26H,3-4,7-10,12,14,17,19H2,1-2H3;8-9,11-12,15,17-18,20,24H,5-7,10,14,16H2,1-4H3;8-9,11-12,15,17,19,24H,4-7,10,14,16H2,1-3H3;8-10,12,14,17,20,23H,4-7,13,15H2,1-3H3,(H,29,31);3-4,7-8,11,14,16,18,22H,5-6,9-10,13,15H2,1-2H3;5-7,10,13,16,18,22,33H,3-4,8-9,12,14-15H2,1-2H3/t20-,22+,26-;18-,20+,24-;17-,19+,24-;17-,20+,23-;2*16-,18+,22-/m000000/s1
InChIKeyNNMSBANVTXFGOM-MVNWWHSRSA-N
MW2945.50 g/mol
LogP27.74
Rot. Bonds25

About (3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

(3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 159831362) has the molecular formula C162H186Cl2FN39O9S and a molecular weight of 2945.50 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-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-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
PubChem CID159831362
Molecular FormulaC162H186Cl2FN39O9S
Molecular Weight2945.50 g/mol
Exact Mass2942.44
IUPAC Name(3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
SMILESCCSc1ccc(F)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c1.Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c2[nH]ncc2c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3OC(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(CO)n3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3Cl)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3OC3CCCC3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1
InChIInChI=1S/C30H36N6O2.C28H33ClN6O2.C27H31FN6OS.C27H30N8O.C25H27ClN6O.C25H29N7O2/c1-20-17-34(19-22(20)16-31)29-21(2)18-36-28(32-29)15-25(33-36)26-12-7-8-14-35(26)30(37)24-11-5-6-13-27(24)38-23-9-3-4-10-23;1-17(2)37-25-9-8-21(29)11-22(25)28(36)34-10-6-5-7-24(34)23-12-26-31-27(19(4)15-35(26)32-23)33-14-18(3)20(13-30)16-33;1-4-36-20-8-9-22(28)21(11-20)27(35)33-10-6-5-7-24(33)23-12-25-30-26(18(3)15-34(25)31-23)32-14-17(2)19(13-29)16-32;1-16-8-19-12-29-31-25(19)21(9-16)27(36)34-7-5-4-6-23(34)22-10-24-30-26(18(3)14-35(24)32-22)33-13-17(2)20(11-28)15-33;1-16-13-30(15-18(16)12-27)24-17(2)14-32-23(28-24)11-21(29-32)22-9-5-6-10-31(22)25(33)19-7-3-4-8-20(19)26;1-16-12-30(14-18(16)11-26)24-17(2)13-32-23(28-24)10-21(29-32)22-8-3-4-9-31(22)25(34)20-7-5-6-19(15-33)27-20/h5-6,11,13,15,18,20,22-23,26H,3-4,7-10,12,14,17,19H2,1-2H3;8-9,11-12,15,17-18,20,24H,5-7,10,14,16H2,1-4H3;8-9,11-12,15,17,19,24H,4-7,10,14,16H2,1-3H3;8-10,12,14,17,20,23H,4-7,13,15H2,1-3H3,(H,29,31);3-4,7-8,11,14,16,18,22H,5-6,9-10,13,15H2,1-2H3;5-7,10,13,16,18,22,33H,3-4,8-9,12,14-15H2,1-2H3/t20-,22+,26-;18-,20+,24-;17-,19+,24-;17-,20+,23-;2*16-,18+,22-/m000000/s1
InChIKeyNNMSBANVTXFGOM-MVNWWHSRSA-N
XLogP27.74
TPSA545.44 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds25
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002945.50
LogP ≤ 527.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Analyze (3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-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-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-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-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 159831362) is (3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-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-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-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-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is CCSc1ccc(F)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c1.Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4C[C@@H](C#N)[C@@H](C)C4)c(C)cn3n2)c2[nH]ncc2c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3OC(C)C)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(CO)n3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3Cl)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3OC3CCCC3)cc2nc1N1C[C@@H](C#N)[C@@H](C)C1.
What is the InChIKey of (3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
The InChIKey is NNMSBANVTXFGOM-MVNWWHSRSA-N. The full InChI is InChI=1S/C30H36N6O2.C28H33ClN6O2.C27H31FN6OS.C27H30N8O.C25H27ClN6O.C25H29N7O2/c1-20-17-34(19-22(20)16-31)29-21(2)18-36-28(32-29)15-25(33-36)26-12-7-8-14-35(26)30(37)24-11-5-6-13-27(24)38-23-9-3-4-10-23;1-17(2)37-25-9-8-21(29)11-22(25)28(36)34-10-6-5-7-24(34)23-12-26-31-27(19(4)15-35(26)32-23)33-14-18(3)20(13-30)16-33;1-4-36-20-8-9-22(28)21(11-20)27(35)33-10-6-5-7-24(33)23-12-25-30-26(18(3)15-34(25)31-23)32-14-17(2)19(13-29)16-32;1-16-8-19-12-29-31-25(19)21(9-16)27(36)34-7-5-4-6-23(34)22-10-24-30-26(18(3)14-35(24)32-22)33-13-17(2)20(11-28)15-33;1-16-13-30(15-18(16)12-27)24-17(2)14-32-23(28-24)11-21(29-32)22-9-5-6-10-31(22)25(33)19-7-3-4-8-20(19)26;1-16-12-30(14-18(16)11-26)24-17(2)13-32-23(28-24)10-21(29-32)22-8-3-4-9-31(22)25(34)20-7-5-6-19(15-33)27-20/h5-6,11,13,15,18,20,22-23,26H,3-4,7-10,12,14,17,19H2,1-2H3;8-9,11-12,15,17-18,20,24H,5-7,10,14,16H2,1-4H3;8-9,11-12,15,17,19,24H,4-7,10,14,16H2,1-3H3;8-10,12,14,17,20,23H,4-7,13,15H2,1-3H3,(H,29,31);3-4,7-8,11,14,16,18,22H,5-6,9-10,13,15H2,1-2H3;5-7,10,13,16,18,22,33H,3-4,8-9,12,14-15H2,1-2H3/t20-,22+,26-;18-,20+,24-;17-,19+,24-;17-,20+,23-;2*16-,18+,22-/m000000/s1.
What are the key properties of (3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?
(3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 2945.50 g/mol, XLogP of 27.74, 25 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(2S)-1-(2-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-propan-2-yloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2-cyclopentyloxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(5-ethylsulfanyl-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-(5-methyl-1H-indazole-7-carbonyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 159831362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).