4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C29H21F3N4O2 — CID 74331697

About 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 74331697) has the molecular formula C29H21F3N4O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
• PubChem CID: 74331697
• Molecular Formula: C29H21F3N4O2
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.16
• IUPAC Name: 4-(2,5-difluorophenyl)-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(-c2cc(F)ccc2F)cc1F
• InChI: InChI=1S/C29H21F3N4O2/c30-19-6-8-24(31)23(15-19)17-5-7-22(25(32)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)14-18-16-34-26-4-2-1-3-21(18)26/h1-13,15-16,27,34H,14H2,(H,36,37)(H,33,35,38)/t27-/m1/s1
• InChIKey: AHABCZVHHYTXPC-HHHXNRCGSA-N
• XLogP: 5.63
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The IUPAC name of 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 74331697) is 4-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The canonical SMILES for 4-(2,5-difluorophenyl)-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(-c2cc(F)ccc2F)cc1F.

What is the InChIKey of 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

The InChIKey is AHABCZVHHYTXPC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H21F3N4O2/c30-19-6-8-24(31)23(15-19)17-5-7-22(25(32)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)14-18-16-34-26-4-2-1-3-21(18)26/h1-13,15-16,27,34H,14H2,(H,36,37)(H,33,35,38)/t27-/m1/s1.

What are the key properties of 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?

4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 514.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 74331697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).