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

C22H21ClF5N5O — CID 170435229

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide (PubChem CID 170435229) has the molecular formula C22H21ClF5N5O and a molecular weight of 501.89 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide
• PubChem CID: 170435229
• Molecular Formula: C22H21ClF5N5O
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide
• SMILES: Cc1nn(C(F)F)cc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
• InChI: InChI=1S/C22H21ClF5N5O/c1-11-16(10-33(32-11)21(24)25)20(34)30-14-4-2-3-13(8-14)29-18-9-19(22(26,27)28)31-17-6-5-12(23)7-15(17)18/h5-7,9-10,13-14,21H,2-4,8H2,1H3,(H,29,31)(H,30,34)/t13-,14+/m0/s1
• InChIKey: JZPGAGXCWDQAIN-UONOGXRCSA-N
• XLogP: 5.96
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide (CID 170435229) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide is Cc1nn(C(F)F)cc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.

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

The InChIKey is JZPGAGXCWDQAIN-UONOGXRCSA-N. The full InChI is InChI=1S/C22H21ClF5N5O/c1-11-16(10-33(32-11)21(24)25)20(34)30-14-4-2-3-13(8-14)29-18-9-19(22(26,27)28)31-17-6-5-12(23)7-15(17)18/h5-7,9-10,13-14,21H,2-4,8H2,1H3,(H,29,31)(H,30,34)/t13-,14+/m0/s1.

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 501.89 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(difluoromethyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170435229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).