6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide

C26H25F2N3O4 — CID 174170772

About 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide

6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide (PubChem CID 174170772) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide.

Molecular Properties

• Compound Name: 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide
• PubChem CID: 174170772
• Molecular Formula: C26H25F2N3O4
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.18
• IUPAC Name: 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide
• SMILES: CONC(=O)c1c(N[C@H](C)c2cc(C)cc3c(=O)c(C)c(-c4ccn(C)c4)oc23)ccc(F)c1F
• InChI: InChI=1S/C26H25F2N3O4/c1-13-10-17(15(3)29-20-7-6-19(27)22(28)21(20)26(33)30-34-5)25-18(11-13)23(32)14(2)24(35-25)16-8-9-31(4)12-16/h6-12,15,29H,1-5H3,(H,30,33)/t15-/m1/s1
• InChIKey: KPWBMTXUBXQZNX-OAHLLOKOSA-N
• XLogP: 5.16
• TPSA: 85.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide?

The IUPAC name of 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide (CID 174170772) is 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide.

What is the SMILES notation for 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide?

The canonical SMILES for 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide is CONC(=O)c1c(N[C@H](C)c2cc(C)cc3c(=O)c(C)c(-c4ccn(C)c4)oc23)ccc(F)c1F.

What is the InChIKey of 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide?

The InChIKey is KPWBMTXUBXQZNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-13-10-17(15(3)29-20-7-6-19(27)22(28)21(20)26(33)30-34-5)25-18(11-13)23(32)14(2)24(35-25)16-8-9-31(4)12-16/h6-12,15,29H,1-5H3,(H,30,33)/t15-/m1/s1.

What are the key properties of 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide?

6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide has a molecular weight of 481.50 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrrol-3-yl)-4-oxochromen-8-yl]ethyl]amino]-2,3-difluoro-N-methoxybenzamide is sourced from PubChem (CID 174170772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).