4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C36H26F4N4O3 — CID 90675379

About 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 90675379) has the molecular formula C36H26F4N4O3 and a molecular weight of 638.62 g/mol. Its IUPAC name is 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• PubChem CID: 90675379
• Molecular Formula: C36H26F4N4O3
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.19
• IUPAC Name: 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3F)c(F)c2)cc1F
• InChI: InChI=1S/C36H26F4N4O3/c37-25-8-5-23(29(38)18-25)20-47-34-10-7-22(16-31(34)40)21-6-9-28(30(39)15-21)35(45)44-33(36(46)43-26-11-13-41-14-12-26)17-24-19-42-32-4-2-1-3-27(24)32/h1-16,18-19,33,42H,17,20H2,(H,44,45)(H,41,43,46)/t33-/m1/s1
• InChIKey: ROLGIJNHEHLVRV-MGBGTMOVSA-N
• XLogP: 7.35
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The IUPAC name of 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 90675379) is 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The canonical SMILES for 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3F)c(F)c2)cc1F.

What is the InChIKey of 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The InChIKey is ROLGIJNHEHLVRV-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H26F4N4O3/c37-25-8-5-23(29(38)18-25)20-47-34-10-7-22(16-31(34)40)21-6-9-28(30(39)15-21)35(45)44-33(36(46)43-26-11-13-41-14-12-26)17-24-19-42-32-4-2-1-3-27(24)32/h1-16,18-19,33,42H,17,20H2,(H,44,45)(H,41,43,46)/t33-/m1/s1.

What are the key properties of 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 638.62 g/mol, XLogP of 7.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 90675379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).