5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

C50H56Cl2N12O7 — CID 157165385

About 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile

5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (PubChem CID 157165385) has the molecular formula C50H56Cl2N12O7 and a molecular weight of 1007.98 g/mol. Its IUPAC name is 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 157165385
• Molecular Formula: C50H56Cl2N12O7
• Molecular Weight: 1007.98 g/mol
• Exact Mass: 1006.38
• IUPAC Name: 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
• SMILES: COc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](O)C3)c(C)cn2n1.COc1ccc(Cl)cc1C(=O)O.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
• InChI: InChI=1S/C25H27ClN6O3.C17H22N6O.C8H7ClO3/c1-15-12-32-23(28-24(15)30-13-16(11-27)21(33)14-30)10-19(29-32)20-5-3-4-8-31(20)25(34)18-9-17(26)6-7-22(18)35-2;1-11-8-23-16(6-14(21-23)13-4-2-3-5-19-13)20-17(11)22-9-12(7-18)15(24)10-22;1-12-7-3-2-5(9)4-6(7)8(10)11/h6-7,9-10,12,16,20-21,33H,3-5,8,13-14H2,1-2H3;6,8,12-13,15,19,24H,2-5,9-10H2,1H3;2-4H,1H3,(H,10,11)/t16-,20+,21+;12-,13+,15+;/m11./s1
• InChIKey: AMVSFUDSBVPFDU-NBMLBDPUSA-N
• XLogP: 6.61
• TPSA: 243.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.98
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile (CID 157165385) is 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is COc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3C[C@@H](C#N)[C@@H](O)C3)c(C)cn2n1.COc1ccc(Cl)cc1C(=O)O.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.

What is the InChIKey of 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

The InChIKey is AMVSFUDSBVPFDU-NBMLBDPUSA-N. The full InChI is InChI=1S/C25H27ClN6O3.C17H22N6O.C8H7ClO3/c1-15-12-32-23(28-24(15)30-13-16(11-27)21(33)14-30)10-19(29-32)20-5-3-4-8-31(20)25(34)18-9-17(26)6-7-22(18)35-2;1-11-8-23-16(6-14(21-23)13-4-2-3-5-19-13)20-17(11)22-9-12(7-18)15(24)10-22;1-12-7-3-2-5(9)4-6(7)8(10)11/h6-7,9-10,12,16,20-21,33H,3-5,8,13-14H2,1-2H3;6,8,12-13,15,19,24H,2-5,9-10H2,1H3;2-4H,1H3,(H,10,11)/t16-,20+,21+;12-,13+,15+;/m11./s1.

What are the key properties of 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile?

5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile has a molecular weight of 1007.98 g/mol, XLogP of 6.61, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxybenzoic acid;(3S,4R)-1-[2-[(2S)-1-(5-chloro-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile;(3S,4R)-4-hydroxy-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 157165385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).