4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide

C29H28F6N4O4 — CID 164911405

About 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide

4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide (PubChem CID 164911405) has the molecular formula C29H28F6N4O4 and a molecular weight of 610.56 g/mol. Its IUPAC name is 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide.

Molecular Properties

• Compound Name: 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide
• PubChem CID: 164911405
• Molecular Formula: C29H28F6N4O4
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.20
• IUPAC Name: 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide
• SMILES: COc1cc(C[C@](O)(c2cc(CNCC(F)F)c(O)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)cnc12.NC=O
• InChI: InChI=1S/C28H25F6N3O3.CH3NO/c1-15-7-18-8-16(9-21(40-2)24(18)36-12-15)11-27(39,28(32,33)34)22-10-19(13-35-14-23(30)31)26(38)25(37-22)17-3-5-20(29)6-4-17;2-1-3/h3-10,12,23,35,38-39H,11,13-14H2,1-2H3;1H,(H2,2,3)/t27-;/m0./s1
• InChIKey: OHKCWRJSTLEBIP-YCBFMBTMSA-N
• XLogP: 4.91
• TPSA: 130.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide?

The IUPAC name of 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide (CID 164911405) is 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide.

What is the SMILES notation for 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide?

The canonical SMILES for 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide is COc1cc(C[C@](O)(c2cc(CNCC(F)F)c(O)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)cnc12.NC=O.

What is the InChIKey of 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide?

The InChIKey is OHKCWRJSTLEBIP-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H25F6N3O3.CH3NO/c1-15-7-18-8-16(9-21(40-2)24(18)36-12-15)11-27(39,28(32,33)34)22-10-19(13-35-14-23(30)31)26(38)25(37-22)17-3-5-20(29)6-4-17;2-1-3/h3-10,12,23,35,38-39H,11,13-14H2,1-2H3;1H,(H2,2,3)/t27-;/m0./s1.

What are the key properties of 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide?

4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide has a molecular weight of 610.56 g/mol, XLogP of 4.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide is sourced from PubChem (CID 164911405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).