N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide

C29H27ClF4N4O2 — CID 139444453

About N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide

N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 139444453) has the molecular formula C29H27ClF4N4O2 and a molecular weight of 575.01 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide
• PubChem CID: 139444453
• Molecular Formula: C29H27ClF4N4O2
• Molecular Weight: 575.01 g/mol
• Exact Mass: 574.18
• IUPAC Name: N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide
• SMILES: CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(CNC(=O)c2cc(OC)c3ncccc3c2)C(F)(F)F)c1
• InChI: InChI=1S/C29H27ClF4N4O2/c1-28(2,35-3)19-13-23(16-7-8-22(31)21(30)11-16)38-24(14-19)20(29(32,33)34)15-37-27(39)18-10-17-6-5-9-36-26(17)25(12-18)40-4/h5-14,20,35H,15H2,1-4H3,(H,37,39)
• InChIKey: JKUZSPKKCKAZFW-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.01
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide?

The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide (CID 139444453) is N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide.

What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide?

The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide is CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(CNC(=O)c2cc(OC)c3ncccc3c2)C(F)(F)F)c1.

What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide?

The InChIKey is JKUZSPKKCKAZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF4N4O2/c1-28(2,35-3)19-13-23(16-7-8-22(31)21(30)11-16)38-24(14-19)20(29(32,33)34)15-37-27(39)18-10-17-6-5-9-36-26(17)25(12-18)40-4/h5-14,20,35H,15H2,1-4H3,(H,37,39).

What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide?

N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 575.01 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 139444453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).