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

C24H24ClF4N5O — CID 163229653

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide (PubChem CID 163229653) has the molecular formula C24H24ClF4N5O and a molecular weight of 509.94 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide
• PubChem CID: 163229653
• Molecular Formula: C24H24ClF4N5O
• Molecular Weight: 509.94 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide
• SMILES: O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ccc(NCCF)nc1
• InChI: InChI=1S/C24H24ClF4N5O/c25-15-5-6-19-18(10-15)20(12-21(34-19)24(27,28)29)32-16-2-1-3-17(11-16)33-23(35)14-4-7-22(31-13-14)30-9-8-26/h4-7,10,12-13,16-17H,1-3,8-9,11H2,(H,30,31)(H,32,34)(H,33,35)/t16-,17+/m0/s1
• InChIKey: AXKNRSFMHAXERJ-DLBZAZTESA-N
• XLogP: 5.84
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
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]-6-(2-fluoroethylamino)pyridine-3-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide (CID 163229653) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ccc(NCCF)nc1.

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

The InChIKey is AXKNRSFMHAXERJ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H24ClF4N5O/c25-15-5-6-19-18(10-15)20(12-21(34-19)24(27,28)29)32-16-2-1-3-17(11-16)33-23(35)14-4-7-22(31-13-14)30-9-8-26/h4-7,10,12-13,16-17H,1-3,8-9,11H2,(H,30,31)(H,32,34)(H,33,35)/t16-,17+/m0/s1.

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-6-(2-fluoroethylamino)pyridine-3-carboxamide has a molecular weight of 509.94 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 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]-6-(2-fluoroethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 163229653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).