benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate

C33H31FN6O3 — CID 151823347

About benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate

benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 151823347) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 151823347
• Molecular Formula: C33H31FN6O3
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.24
• IUPAC Name: benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(F)cc(-c2cnc(N)c(-c3nc4ccc(C=O)cc4[nH]3)c2N2CCC(NC(=O)OCc3ccccc3)CC2)c1
• InChI: InChI=1S/C33H31FN6O3/c1-20-13-23(16-24(34)14-20)26-17-36-31(35)29(32-38-27-8-7-22(18-41)15-28(27)39-32)30(26)40-11-9-25(10-12-40)37-33(42)43-19-21-5-3-2-4-6-21/h2-8,13-18,25H,9-12,19H2,1H3,(H2,35,36)(H,37,42)(H,38,39)
• InChIKey: SDBXLVDNAYFQSV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
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 benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate (CID 151823347) is benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate is Cc1cc(F)cc(-c2cnc(N)c(-c3nc4ccc(C=O)cc4[nH]3)c2N2CCC(NC(=O)OCc3ccccc3)CC2)c1.

What is the InChIKey of benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate?

The InChIKey is SDBXLVDNAYFQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3/c1-20-13-23(16-24(34)14-20)26-17-36-31(35)29(32-38-27-8-7-22(18-41)15-28(27)39-32)30(26)40-11-9-25(10-12-40)37-33(42)43-19-21-5-3-2-4-6-21/h2-8,13-18,25H,9-12,19H2,1H3,(H2,35,36)(H,37,42)(H,38,39).

What are the key properties of benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate?

benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 578.65 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 151823347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).