3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

C28H26F2N4O — CID 137443369

About 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443369) has the molecular formula C28H26F2N4O and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
• PubChem CID: 137443369
• Molecular Formula: C28H26F2N4O
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.21
• IUPAC Name: 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
• SMILES: Cc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C28H26F2N4O/c1-17-8-19(10-21(29)9-17)25-15-33-26-6-5-18(20-11-22(30)14-31-13-20)12-24(26)27(25)28(35)34(2)16-23-4-3-7-32-23/h5-6,8-15,23,32H,3-4,7,16H2,1-2H3/t23-/m0/s1
• InChIKey: RCQWGXZXGAYVQO-QHCPKHFHSA-N
• XLogP: 5.37
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?

The IUPAC name of 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443369) is 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?

The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cncc(F)c4)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.

What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?

The InChIKey is RCQWGXZXGAYVQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26F2N4O/c1-17-8-19(10-21(29)9-17)25-15-33-26-6-5-18(20-11-22(30)14-31-13-20)12-24(26)27(25)28(35)34(2)16-23-4-3-7-32-23/h5-6,8-15,23,32H,3-4,7,16H2,1-2H3/t23-/m0/s1.

What are the key properties of 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?

3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).