3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide

C23H24ClF4N5O3S — CID 176910766

About 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide

3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide (PubChem CID 176910766) has the molecular formula C23H24ClF4N5O3S and a molecular weight of 561.99 g/mol. Its IUPAC name is 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide
• PubChem CID: 176910766
• Molecular Formula: C23H24ClF4N5O3S
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.12
• IUPAC Name: 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide
• SMILES: CC(n1cc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(F)cc34)C2)c(Cl)n1)S(C)(=O)=O
• InChI: InChI=1S/C23H24ClF4N5O3S/c1-12(37(2,35)36)33-11-17(21(24)32-33)22(34)30-15-5-3-4-14(9-15)29-19-10-20(23(26,27)28)31-18-7-6-13(25)8-16(18)19/h6-8,10-12,14-15H,3-5,9H2,1-2H3,(H,29,31)(H,30,34)/t12?,14-,15+/m0/s1
• InChIKey: JFPCFIODOCKSTB-JQXSQYPDSA-N
• XLogP: 4.96
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide?

The IUPAC name of 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide (CID 176910766) is 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide?

The canonical SMILES for 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide is CC(n1cc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(F)cc34)C2)c(Cl)n1)S(C)(=O)=O.

What is the InChIKey of 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide?

The InChIKey is JFPCFIODOCKSTB-JQXSQYPDSA-N. The full InChI is InChI=1S/C23H24ClF4N5O3S/c1-12(37(2,35)36)33-11-17(21(24)32-33)22(34)30-15-5-3-4-14(9-15)29-19-10-20(23(26,27)28)31-18-7-6-13(25)8-16(18)19/h6-8,10-12,14-15H,3-5,9H2,1-2H3,(H,29,31)(H,30,34)/t12?,14-,15+/m0/s1.

What are the key properties of 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide?

3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide has a molecular weight of 561.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1-methylsulfonylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 176910766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).