N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide

C26H31ClF3N5O — CID 170248985

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide (PubChem CID 170248985) has the molecular formula C26H31ClF3N5O and a molecular weight of 522.02 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide
• PubChem CID: 170248985
• Molecular Formula: C26H31ClF3N5O
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide
• SMILES: CCc1cc(C(=O)N(CC)[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)n(CC)n1
• InChI: InChI=1S/C26H31ClF3N5O/c1-4-17-14-23(35(6-3)33-17)25(36)34(5-2)19-9-7-8-18(13-19)31-22-15-24(26(28,29)30)32-21-11-10-16(27)12-20(21)22/h10-12,14-15,18-19H,4-9,13H2,1-3H3,(H,31,32)/t18-,19+/m0/s1
• InChIKey: IFKFRPVLDJNHPH-RBUKOAKNSA-N
• XLogP: 6.57
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
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]-N,1,3-triethylpyrazole-5-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide (CID 170248985) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide is CCc1cc(C(=O)N(CC)[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)n(CC)n1.

What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide?

The InChIKey is IFKFRPVLDJNHPH-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H31ClF3N5O/c1-4-17-14-23(35(6-3)33-17)25(36)34(5-2)19-9-7-8-18(13-19)31-22-15-24(26(28,29)30)32-21-11-10-16(27)12-20(21)22/h10-12,14-15,18-19H,4-9,13H2,1-3H3,(H,31,32)/t18-,19+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide?

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-N,1,3-triethylpyrazole-5-carboxamide has a molecular weight of 522.02 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 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]-N,1,3-triethylpyrazole-5-carboxamide is sourced from PubChem (CID 170248985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).