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

C34H29F3N6O3 — CID 90876007

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

N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (PubChem CID 90876007) has the molecular formula C34H29F3N6O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
• PubChem CID: 90876007
• Molecular Formula: C34H29F3N6O3
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.23
• IUPAC Name: N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
• SMILES: CC(C)CNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1
• InChI: InChI=1S/C34H29F3N6O3/c1-20(2)19-40-33(46)30(27-7-3-4-16-38-27)43-31(44)23-10-14-26-22(18-23)11-15-28(41-26)42-32(45)25-6-5-17-39-29(25)21-8-12-24(13-9-21)34(35,36)37/h3-18,20,30H,19H2,1-2H3,(H,40,46)(H,43,44)(H,41,42,45)/t30-/m0/s1
• InChIKey: TZTRCRAVTXLMJE-PMERELPUSA-N
• XLogP: 6.21
• TPSA: 125.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (CID 90876007) is N-[(1S)-2-(2-methylpropylamino)-2-oxo-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-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

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

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

The InChIKey is TZTRCRAVTXLMJE-PMERELPUSA-N. The full InChI is InChI=1S/C34H29F3N6O3/c1-20(2)19-40-33(46)30(27-7-3-4-16-38-27)43-31(44)23-10-14-26-22(18-23)11-15-28(41-26)42-32(45)25-6-5-17-39-29(25)21-8-12-24(13-9-21)34(35,36)37/h3-18,20,30H,19H2,1-2H3,(H,40,46)(H,43,44)(H,41,42,45)/t30-/m0/s1.

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

N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide has a molecular weight of 626.64 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-pyridin-2-ylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 90876007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).