N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide

C23H20ClF2N9O2 — CID 91934633

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide (PubChem CID 91934633) has the molecular formula C23H20ClF2N9O2 and a molecular weight of 527.92 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide
• PubChem CID: 91934633
• Molecular Formula: C23H20ClF2N9O2
• Molecular Weight: 527.92 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide
• SMILES: N#CC1=C(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)N(O)/C(=N/CC(F)(F)c2ccccn2)CC1
• InChI: InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)/b30-21+
• InChIKey: BFRIASHUTGPMGT-MWAVMZGNSA-N
• XLogP: 3.17
• TPSA: 145.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.92
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide?

The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide (CID 91934633) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide.

What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide?

The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide is N#CC1=C(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)N(O)/C(=N/CC(F)(F)c2ccccn2)CC1.

What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide?

The InChIKey is BFRIASHUTGPMGT-MWAVMZGNSA-N. The full InChI is InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)/b30-21+.

What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide?

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide has a molecular weight of 527.92 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[5-cyano-2-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-3,4-dihydropyridin-6-yl]acetamide is sourced from PubChem (CID 91934633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).