N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide

C33H27F3N6O3 — CID 90925385

About N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide

N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (PubChem CID 90925385) has the molecular formula C33H27F3N6O3 and a molecular weight of 612.61 g/mol. Its IUPAC name is N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
• PubChem CID: 90925385
• Molecular Formula: C33H27F3N6O3
• Molecular Weight: 612.61 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
• SMILES: CCC(=O)NC[C@H](NC(=O)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
• InChI: InChI=1S/C33H27F3N6O3/c1-2-29(43)39-19-27(26-7-3-4-16-37-26)41-31(44)22-10-14-25-21(18-22)11-15-28(40-25)42-32(45)24-6-5-17-38-30(24)20-8-12-23(13-9-20)33(34,35)36/h3-18,27H,2,19H2,1H3,(H,39,43)(H,41,44)(H,40,42,45)/t27-/m0/s1
• InChIKey: JFPHHMADXMXPNX-MHZLTWQESA-N
• XLogP: 5.96
• TPSA: 125.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

The IUPAC name of N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (CID 90925385) is N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide.

What is the SMILES notation for N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

The canonical SMILES for N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide is CCC(=O)NC[C@H](NC(=O)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1.

What is the InChIKey of N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

The InChIKey is JFPHHMADXMXPNX-MHZLTWQESA-N. The full InChI is InChI=1S/C33H27F3N6O3/c1-2-29(43)39-19-27(26-7-3-4-16-37-26)41-31(44)22-10-14-25-21(18-22)11-15-28(40-25)42-32(45)24-6-5-17-38-30(24)20-8-12-23(13-9-20)33(34,35)36/h3-18,27H,2,19H2,1H3,(H,39,43)(H,41,44)(H,40,42,45)/t27-/m0/s1.

What are the key properties of N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide has a molecular weight of 612.61 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(propanoylamino)-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 90925385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).