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

C29H24ClF6N3O4 — CID 168823509

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

N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide (PubChem CID 168823509) has the molecular formula C29H24ClF6N3O4 and a molecular weight of 627.97 g/mol. Its IUPAC name is N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
• PubChem CID: 168823509
• Molecular Formula: C29H24ClF6N3O4
• Molecular Weight: 627.97 g/mol
• Exact Mass: 627.14
• IUPAC Name: N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(O)(c2nc(-c3ccc(F)cc3)c(Cl)c(C(C)(C)O)c2F)C(F)(F)F)cc2cc(C)c(F)nc12
• InChI: InChI=1S/C29H24ClF6N3O4/c1-13-9-15-10-16(11-18(43-4)22(15)39-25(13)33)26(40)37-12-28(42,29(34,35)36)24-21(32)19(27(2,3)41)20(30)23(38-24)14-5-7-17(31)8-6-14/h5-11,41-42H,12H2,1-4H3,(H,37,40)
• InChIKey: IJSLMEMHOYNRDQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.97
LogP ≤ 5	6.09
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 N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?

The IUPAC name of N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide (CID 168823509) is N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide.

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

The canonical SMILES for N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2nc(-c3ccc(F)cc3)c(Cl)c(C(C)(C)O)c2F)C(F)(F)F)cc2cc(C)c(F)nc12.

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

The InChIKey is IJSLMEMHOYNRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF6N3O4/c1-13-9-15-10-16(11-18(43-4)22(15)39-25(13)33)26(40)37-12-28(42,29(34,35)36)24-21(32)19(27(2,3)41)20(30)23(38-24)14-5-7-17(31)8-6-14/h5-11,41-42H,12H2,1-4H3,(H,37,40).

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

N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide has a molecular weight of 627.97 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 168823509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).