4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide

C26H36ClF3N4O2 — CID 153295893

About 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide

4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 153295893) has the molecular formula C26H36ClF3N4O2 and a molecular weight of 529.05 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• PubChem CID: 153295893
• Molecular Formula: C26H36ClF3N4O2
• Molecular Weight: 529.05 g/mol
• Exact Mass: 528.25
• IUPAC Name: 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC(C)C
• InChI: InChI=1S/C26H36ClF3N4O2/c1-6-34-24(22(27)23(33-34)25(35)31-14-18-9-7-16(4)8-10-18)20-12-11-19(13-21(20)36-15(2)3)32-17(5)26(28,29)30/h11-13,15-18,32H,6-10,14H2,1-5H3,(H,31,35)/t16?,17-,18?/m1/s1
• InChIKey: JFONMECQABZTKR-LXPRWKDFSA-N
• XLogP: 6.93
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.05
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (CID 153295893) is 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC(C)C.

What is the InChIKey of 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide?

The InChIKey is JFONMECQABZTKR-LXPRWKDFSA-N. The full InChI is InChI=1S/C26H36ClF3N4O2/c1-6-34-24(22(27)23(33-34)25(35)31-14-18-9-7-16(4)8-10-18)20-12-11-19(13-21(20)36-15(2)3)32-17(5)26(28,29)30/h11-13,15-18,32H,6-10,14H2,1-5H3,(H,31,35)/t16?,17-,18?/m1/s1.

What are the key properties of 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide?

4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 529.05 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153295893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).