(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-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

C101H116Cl2F3N31O7 — CID 161106931

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-hydroxypyrrolidine-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-hydroxypyrrolidine-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 161106931) has the molecular formula C101H116Cl2F3N31O7 and a molecular weight of 2004.15 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-hydroxypyrrolidine-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-hydroxypyrrolidine-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: 161106931
• Molecular Formula: C101H116Cl2F3N31O7
• Molecular Weight: 2004.15 g/mol
• Exact Mass: 2001.90
• 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-hydroxypyrrolidine-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](O)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.C24H29ClN8O2.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;1-14(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/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;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/t20-,22+,23+;16-,18+,23-;16-,19+,20+;15-,17+,19-/m1010/s1
• InChIKey: UJEDTANUZOJRMI-OILMDWRPSA-N
• XLogP: 14.63
• TPSA: 426.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.15
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

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-hydroxypyrrolidine-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-hydroxypyrrolidine-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 161106931) 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-hydroxypyrrolidine-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-hydroxypyrrolidine-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-hydroxypyrrolidine-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](O)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-hydroxypyrrolidine-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 UJEDTANUZOJRMI-OILMDWRPSA-N. The full InChI is InChI=1S/C27H31N9O2.C26H29ClN6O2.C24H29ClN8O2.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;1-14(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/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;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/t20-,22+,23+;16-,18+,23-;16-,19+,20+;15-,17+,19-/m1010/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-hydroxypyrrolidine-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-hydroxypyrrolidine-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 2004.15 g/mol, XLogP of 14.63, 16 rotatable bonds, 2 hydrogen bond donors, and 34 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-hydroxypyrrolidine-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 161106931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).