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

C24H32F4N4O4S — CID 146287304

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

1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287304) has the molecular formula C24H32F4N4O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 146287304
• Molecular Formula: C24H32F4N4O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
• SMILES: CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(F)c1-c1ccc(N[C@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C24H32F4N4O4S/c1-5-32-22(18-11-8-16(12-19(18)36-3)30-14(2)24(26,27)28)20(25)21(31-32)23(33)29-13-15-6-9-17(10-7-15)37(4,34)35/h8,11-12,14-15,17,30H,5-7,9-10,13H2,1-4H3,(H,29,33)/t14-,15?,17?/m1/s1
• InChIKey: OUAYPAVVXZFUJZ-HPUBIQBYSA-N
• XLogP: 4.41
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287304) is 1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

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

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

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

The InChIKey is OUAYPAVVXZFUJZ-HPUBIQBYSA-N. The full InChI is InChI=1S/C24H32F4N4O4S/c1-5-32-22(18-11-8-16(12-19(18)36-3)30-14(2)24(26,27)28)20(25)21(31-32)23(33)29-13-15-6-9-17(10-7-15)37(4,34)35/h8,11-12,14-15,17,30H,5-7,9-10,13H2,1-4H3,(H,29,33)/t14-,15?,17?/m1/s1.

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

1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-fluoro-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).