4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C28H35Cl2N5O3 — CID 67043287

About 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 67043287) has the molecular formula C28H35Cl2N5O3 and a molecular weight of 560.53 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• PubChem CID: 67043287
• Molecular Formula: C28H35Cl2N5O3
• Molecular Weight: 560.53 g/mol
• Exact Mass: 559.21
• IUPAC Name: 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• SMILES: CN(c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C28H35Cl2N5O3/c1-33(21-4-3-9-35(15-21)27(37)17-5-7-20(29)8-6-17)26-22(30)24(32-34(26)2)25(36)31-23-18-10-16-11-19(23)14-28(38,12-16)13-18/h5-8,16,18-19,21,23,38H,3-4,9-15H2,1-2H3,(H,31,36)/t16?,18?,19?,21-,23?,28?/m0/s1
• InChIKey: ISBITMCAHJNQFF-ZROAQRIMSA-N
• XLogP: 4.14
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 67043287) is 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is CN(c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The InChIKey is ISBITMCAHJNQFF-ZROAQRIMSA-N. The full InChI is InChI=1S/C28H35Cl2N5O3/c1-33(21-4-3-9-35(15-21)27(37)17-5-7-20(29)8-6-17)26-22(30)24(32-34(26)2)25(36)31-23-18-10-16-11-19(23)14-28(38,12-16)13-18/h5-8,16,18-19,21,23,38H,3-4,9-15H2,1-2H3,(H,31,36)/t16?,18?,19?,21-,23?,28?/m0/s1.

What are the key properties of 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 560.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 67043287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).