2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide

C29H25F6N3O4 — CID 168823621

About 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide

2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide (PubChem CID 168823621) has the molecular formula C29H25F6N3O4 and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
• PubChem CID: 168823621
• Molecular Formula: C29H25F6N3O4
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)c(F)nc12
• InChI: InChI=1S/C29H25F6N3O4/c1-14-9-16-10-17(11-20(42-4)23(16)38-25(14)32)26(39)36-13-28(41,29(33,34)35)21-12-19(27(2,3)40)22(31)24(37-21)15-5-7-18(30)8-6-15/h5-12,40-41H,13H2,1-4H3,(H,36,39)/t28-/m0/s1
• InChIKey: FWOCSEKJWXWXEU-NDEPHWFRSA-N
• XLogP: 5.44
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?

The IUPAC name of 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide (CID 168823621) is 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?

The canonical SMILES for 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)c(F)nc12.

What is the InChIKey of 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?

The InChIKey is FWOCSEKJWXWXEU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25F6N3O4/c1-14-9-16-10-17(11-20(42-4)23(16)38-25(14)32)26(39)36-13-28(41,29(33,34)35)21-12-19(27(2,3)40)22(31)24(37-21)15-5-7-18(30)8-6-15/h5-12,40-41H,13H2,1-4H3,(H,36,39)/t28-/m0/s1.

What are the key properties of 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?

2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide has a molecular weight of 593.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide is sourced from PubChem (CID 168823621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).