4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C27H40ClN5O2 — CID 159529310

About 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 159529310) has the molecular formula C27H40ClN5O2 and a molecular weight of 502.10 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 159529310
• Molecular Formula: C27H40ClN5O2
• Molecular Weight: 502.10 g/mol
• Exact Mass: 501.29
• IUPAC Name: 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1cnc(NC2CCC(C)CC2)cc1OC
• InChI: InChI=1S/C27H40ClN5O2/c1-5-33-26(24(28)25(32-33)27(34)30-15-19-10-6-17(2)7-11-19)21-16-29-23(14-22(21)35-4)31-20-12-8-18(3)9-13-20/h14,16-20H,5-13,15H2,1-4H3,(H,29,31)(H,30,34)
• InChIKey: WCRVDCNHTFRGKB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.10
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 159529310) is 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1cnc(NC2CCC(C)CC2)cc1OC.

What is the InChIKey of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is WCRVDCNHTFRGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN5O2/c1-5-33-26(24(28)25(32-33)27(34)30-15-19-10-6-17(2)7-11-19)21-16-29-23(14-22(21)35-4)31-20-12-8-18(3)9-13-20/h14,16-20H,5-13,15H2,1-4H3,(H,29,31)(H,30,34).

What are the key properties of 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 502.10 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-5-[4-methoxy-6-[(4-methylcyclohexyl)amino]-3-pyridinyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 159529310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).