(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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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

C102H118Cl2F3N31O6 — CID 158862740

About (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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-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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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 158862740) has the molecular formula C102H118Cl2F3N31O6 and a molecular weight of 2002.18 g/mol. Its IUPAC name is (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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-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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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: 158862740
• Molecular Formula: C102H118Cl2F3N31O6
• Molecular Weight: 2002.18 g/mol
• Exact Mass: 1999.92
• IUPAC Name: (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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
• SMILES: 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](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)c3cnc4c(cnn4C(C)C)c3)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
• InChI: InChI=1S/C27H31N9O2.C26H29ClN6O2.C25H31ClN8O.C24H27F3N8O/c1-16(2)36-26-18(12-30-36)8-19(11-29-26)27(38)34-7-5-4-6-22(34)21-9-24-31-25(17(3)13-35(24)32-21)33-14-20(10-28)23(37)15-33;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(2)34-23(19(26)11-28-34)25(35)32-8-6-5-7-21(32)20-9-22-29-24(17(4)13-33(22)30-20)31-12-16(3)18(10-27)14-31;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/h8-9,11-13,16,20,22-23,37H,4-7,14-15H2,1-3H3;7-8,10-11,14,16,18,23H,4-6,9,13,15H2,1-3H3;9,11,13,15-16,18,21H,5-8,12,14H2,1-4H3;6-7,9,12,15,17,19H,3-5,8,11,13-14H2,1-2H3/t20-,22+,23+;16-,18+,23-;16-,18+,21-;15-,17+,19-/m1000/s1
• InChIKey: JAVQGGPIEUCRCF-RKVVNZHJSA-N
• XLogP: 15.91
• TPSA: 405.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.18
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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-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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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 158862740) is (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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-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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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-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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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](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)c3cnc4c(cnn4C(C)C)c3)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.

What is the InChIKey of (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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 JAVQGGPIEUCRCF-RKVVNZHJSA-N. The full InChI is InChI=1S/C27H31N9O2.C26H29ClN6O2.C25H31ClN8O.C24H27F3N8O/c1-16(2)36-26-18(12-30-36)8-19(11-29-26)27(38)34-7-5-4-6-22(34)21-9-24-31-25(17(3)13-35(24)32-21)33-14-20(10-28)23(37)15-33;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(2)34-23(19(26)11-28-34)25(35)32-8-6-5-7-21(32)20-9-22-29-24(17(4)13-33(22)30-20)31-12-16(3)18(10-27)14-31;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/h8-9,11-13,16,20,22-23,37H,4-7,14-15H2,1-3H3;7-8,10-11,14,16,18,23H,4-6,9,13,15H2,1-3H3;9,11,13,15-16,18,21H,5-8,12,14H2,1-4H3;6-7,9,12,15,17,19H,3-5,8,11,13-14H2,1-2H3/t20-,22+,23+;16-,18+,23-;16-,18+,21-;15-,17+,19-/m1000/s1.

What are the key properties of (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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-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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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 2002.18 g/mol, XLogP of 15.91, 16 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (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-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-1-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-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 158862740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).