N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide

C31H30F2N4O3 — CID 147405538

About N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide

N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide (PubChem CID 147405538) has the molecular formula C31H30F2N4O3 and a molecular weight of 544.60 g/mol. Its IUPAC name is N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide
• PubChem CID: 147405538
• Molecular Formula: C31H30F2N4O3
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide
• SMILES: CC(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5ccc(C(F)F)cc5)c4C)ccc(C(N)O)c3[nH]2)CC1
• InChI: InChI=1S/C31H30F2N4O3/c1-17-22(4-3-5-26(17)36-31(40)21-8-6-20(7-9-21)29(32)33)23-10-11-24(30(34)39)28-25(23)16-27(35-28)19-12-14-37(15-13-19)18(2)38/h3-12,16,29-30,35,39H,13-15,34H2,1-2H3,(H,36,40)
• InChIKey: DPPDVGJEYZOYCP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 111.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide?

The IUPAC name of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide (CID 147405538) is N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide.

What is the SMILES notation for N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide?

The canonical SMILES for N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide is CC(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5ccc(C(F)F)cc5)c4C)ccc(C(N)O)c3[nH]2)CC1.

What is the InChIKey of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide?

The InChIKey is DPPDVGJEYZOYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-17-22(4-3-5-26(17)36-31(40)21-8-6-20(7-9-21)29(32)33)23-10-11-24(30(34)39)28-25(23)16-27(35-28)19-12-14-37(15-13-19)18(2)38/h3-12,16,29-30,35,39H,13-15,34H2,1-2H3,(H,36,40).

What are the key properties of N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide?

N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide has a molecular weight of 544.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-7-[amino(hydroxy)methyl]-1H-indol-4-yl]-2-methylphenyl]-4-(difluoromethyl)benzamide is sourced from PubChem (CID 147405538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).