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

C26H36ClF3N4O3S — CID 146287689

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

4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 146287689) has the molecular formula C26H36ClF3N4O3S and a molecular weight of 577.11 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• PubChem CID: 146287689
• Molecular Formula: C26H36ClF3N4O3S
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.21
• IUPAC Name: 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1C(C)C
• InChI: InChI=1S/C26H36ClF3N4O3S/c1-6-34-24(20-12-9-18(13-21(20)15(2)3)32-16(4)26(28,29)30)22(27)23(33-34)25(35)31-14-17-7-10-19(11-8-17)38(5,36)37/h9,12-13,15-17,19,32H,6-8,10-11,14H2,1-5H3,(H,31,35)/t16-,17?,19?/m1/s1
• InChIKey: RXRQLKXNIBSUGT-LRYGQEGESA-N
• XLogP: 6.04
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide (CID 146287689) is 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-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-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1C(C)C.

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

The InChIKey is RXRQLKXNIBSUGT-LRYGQEGESA-N. The full InChI is InChI=1S/C26H36ClF3N4O3S/c1-6-34-24(20-12-9-18(13-21(20)15(2)3)32-16(4)26(28,29)30)22(27)23(33-34)25(35)31-14-17-7-10-19(11-8-17)38(5,36)37/h9,12-13,15-17,19,32H,6-8,10-11,14H2,1-5H3,(H,31,35)/t16-,17?,19?/m1/s1.

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

4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 577.11 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).