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

C26H36ClF3N4O4S — CID 156907682

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

4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 156907682) has the molecular formula C26H36ClF3N4O4S and a molecular weight of 593.11 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• PubChem CID: 156907682
• Molecular Formula: C26H36ClF3N4O4S
• Molecular Weight: 593.11 g/mol
• Exact Mass: 592.21
• IUPAC Name: 4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2(CC)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C26H36ClF3N4O4S/c1-6-25(12-10-18(11-13-25)39(5,36)37)15-31-24(35)22-21(27)23(34(7-2)33-22)19-9-8-17(14-20(19)38-4)32-16(3)26(28,29)30/h8-9,14,16,18,32H,6-7,10-13,15H2,1-5H3,(H,31,35)/t16-,18?,25?/m1/s1
• InChIKey: VVJTXSDJIFTEJL-KVZXNSMXSA-N
• XLogP: 5.71
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.11
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (CID 156907682) is 4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2(CC)CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC.

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

The InChIKey is VVJTXSDJIFTEJL-KVZXNSMXSA-N. The full InChI is InChI=1S/C26H36ClF3N4O4S/c1-6-25(12-10-18(11-13-25)39(5,36)37)15-31-24(35)22-21(27)23(34(7-2)33-22)19-9-8-17(14-20(19)38-4)32-16(3)26(28,29)30/h8-9,14,16,18,32H,6-7,10-13,15H2,1-5H3,(H,31,35)/t16-,18?,25?/m1/s1.

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

4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 593.11 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-N-[(1-ethyl-4-methylsulfonylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 156907682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).