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

C27H39F3N4O4S — CID 146287676

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

1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide (PubChem CID 146287676) has the molecular formula C27H39F3N4O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 146287676
• Molecular Formula: C27H39F3N4O4S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.26
• IUPAC Name: 1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C(C)C)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C27H39F3N4O4S/c1-7-34-25(21-13-10-19(14-22(21)38-5)32-17(4)27(28,29)30)23(16(2)3)24(33-34)26(35)31-15-18-8-11-20(12-9-18)39(6,36)37/h10,13-14,16-18,20,32H,7-9,11-12,15H2,1-6H3,(H,31,35)/t17-,18?,20?/m1/s1
• InChIKey: BIBANBGQYXHBTN-PGYGNJIDSA-N
• XLogP: 5.40
• 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	572.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide (CID 146287676) is 1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide.

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

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

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

The InChIKey is BIBANBGQYXHBTN-PGYGNJIDSA-N. The full InChI is InChI=1S/C27H39F3N4O4S/c1-7-34-25(21-13-10-19(14-22(21)38-5)32-17(4)27(28,29)30)23(16(2)3)24(33-34)26(35)31-15-18-8-11-20(12-9-18)39(6,36)37/h10,13-14,16-18,20,32H,7-9,11-12,15H2,1-6H3,(H,31,35)/t17-,18?,20?/m1/s1.

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

1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 146287676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).