N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide

C31H29F2N7O — CID 162468411

About N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide

N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide (PubChem CID 162468411) has the molecular formula C31H29F2N7O and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide
• PubChem CID: 162468411
• Molecular Formula: C31H29F2N7O
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide
• SMILES: CC(C)CN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(F)c(F)c2)cc(-c2ccccc2-c2nn[nH]n2)n1
• InChI: InChI=1S/C31H29F2N7O/c1-20(2)18-40(19-21-8-4-3-5-9-21)29-17-23(34-30(41)15-22-12-13-26(32)27(33)14-22)16-28(35-29)24-10-6-7-11-25(24)31-36-38-39-37-31/h3-14,16-17,20H,15,18-19H2,1-2H3,(H,34,35,41)(H,36,37,38,39)
• InChIKey: FSUMUWPUFXPWQO-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide?

The IUPAC name of N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide (CID 162468411) is N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide.

What is the SMILES notation for N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide?

The canonical SMILES for N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide is CC(C)CN(Cc1ccccc1)c1cc(NC(=O)Cc2ccc(F)c(F)c2)cc(-c2ccccc2-c2nn[nH]n2)n1.

What is the InChIKey of N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide?

The InChIKey is FSUMUWPUFXPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O/c1-20(2)18-40(19-21-8-4-3-5-9-21)29-17-23(34-30(41)15-22-12-13-26(32)27(33)14-22)16-28(35-29)24-10-6-7-11-25(24)31-36-38-39-37-31/h3-14,16-17,20H,15,18-19H2,1-2H3,(H,34,35,41)(H,36,37,38,39).

What are the key properties of N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide?

N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide has a molecular weight of 553.62 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl(2-methylpropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-2-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 162468411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).