4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C26H37ClF3N5O2 — CID 153296565

About 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296565) has the molecular formula C26H37ClF3N5O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 153296565
• Molecular Formula: C26H37ClF3N5O2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.26
• IUPAC Name: 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCc1cc(NC(C)(C)CC(F)(F)F)ncc1-c1c(Cl)c(C(=O)NCC2(O)CCC(C)CC2)nn1CC
• InChI: InChI=1S/C26H37ClF3N5O2/c1-6-17-12-19(33-24(4,5)14-26(28,29)30)31-13-18(17)22-20(27)21(34-35(22)7-2)23(36)32-15-25(37)10-8-16(3)9-11-25/h12-13,16,37H,6-11,14-15H2,1-5H3,(H,31,33)(H,32,36)
• InChIKey: WPHJOOSPUHMNCF-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296565) is 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCc1cc(NC(C)(C)CC(F)(F)F)ncc1-c1c(Cl)c(C(=O)NCC2(O)CCC(C)CC2)nn1CC.

What is the InChIKey of 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

The InChIKey is WPHJOOSPUHMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClF3N5O2/c1-6-17-12-19(33-24(4,5)14-26(28,29)30)31-13-18(17)22-20(27)21(34-35(22)7-2)23(36)32-15-25(37)10-8-16(3)9-11-25/h12-13,16,37H,6-11,14-15H2,1-5H3,(H,31,33)(H,32,36).

What are the key properties of 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?

4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 544.06 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-5-[4-ethyl-6-[(4,4,4-trifluoro-2-methylbutan-2-yl)amino]-3-pyridinyl]-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).