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

C22H22ClF4N5O — CID 163229580

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide (PubChem CID 163229580) has the molecular formula C22H22ClF4N5O and a molecular weight of 483.90 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
• PubChem CID: 163229580
• Molecular Formula: C22H22ClF4N5O
• Molecular Weight: 483.90 g/mol
• Exact Mass: 483.14
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
• SMILES: O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ccnn1CCF
• InChI: InChI=1S/C22H22ClF4N5O/c23-13-4-5-17-16(10-13)18(12-20(31-17)22(25,26)27)29-14-2-1-3-15(11-14)30-21(33)19-6-8-28-32(19)9-7-24/h4-6,8,10,12,14-15H,1-3,7,9,11H2,(H,29,31)(H,30,33)/t14-,15+/m0/s1
• InChIKey: SIQPSHGSCKKUSJ-LSDHHAIUSA-N
• XLogP: 5.23
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.90
LogP ≤ 5	5.23
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]-2-(2-fluoroethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide (CID 163229580) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ccnn1CCF.

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

The InChIKey is SIQPSHGSCKKUSJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22ClF4N5O/c23-13-4-5-17-16(10-13)18(12-20(31-17)22(25,26)27)29-14-2-1-3-15(11-14)30-21(33)19-6-8-28-32(19)9-7-24/h4-6,8,10,12,14-15H,1-3,7,9,11H2,(H,29,31)(H,30,33)/t14-,15+/m0/s1.

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(2-fluoroethyl)pyrazole-3-carboxamide has a molecular weight of 483.90 g/mol, XLogP of 5.23, 6 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]-2-(2-fluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 163229580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).