[2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate

C34H31ClFN9O4 — CID 175184656

About [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate

[2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate (PubChem CID 175184656) has the molecular formula C34H31ClFN9O4 and a molecular weight of 684.13 g/mol. Its IUPAC name is [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate.

Molecular Properties

• Compound Name: [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate
• PubChem CID: 175184656
• Molecular Formula: C34H31ClFN9O4
• Molecular Weight: 684.13 g/mol
• Exact Mass: 683.22
• IUPAC Name: [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate
• SMILES: COc1cn(C(Cc2ccccc2)c2nc(OC(=O)N(c3ccccn3)C(C)(C)C)c(F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C34H31ClFN9O4/c1-34(2,3)45(28-12-8-9-15-37-28)33(47)49-32-30(36)39-31(40-32)26(16-21-10-6-5-7-11-21)43-19-27(48-4)24(18-29(43)46)23-17-22(35)13-14-25(23)44-20-38-41-42-44/h5-15,17-20,26H,16H2,1-4H3,(H,39,40)
• InChIKey: WUQQGTKHHVQLNA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 145.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.13
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate?

The IUPAC name of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate (CID 175184656) is [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate.

What is the SMILES notation for [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate?

The canonical SMILES for [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate is COc1cn(C(Cc2ccccc2)c2nc(OC(=O)N(c3ccccn3)C(C)(C)C)c(F)[nH]2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate?

The InChIKey is WUQQGTKHHVQLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN9O4/c1-34(2,3)45(28-12-8-9-15-37-28)33(47)49-32-30(36)39-31(40-32)26(16-21-10-6-5-7-11-21)43-19-27(48-4)24(18-29(43)46)23-17-22(35)13-14-25(23)44-20-38-41-42-44/h5-15,17-20,26H,16H2,1-4H3,(H,39,40).

What are the key properties of [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate?

[2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate has a molecular weight of 684.13 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-phenylethyl]-5-fluoro-1H-imidazol-4-yl] N-tert-butyl-N-pyridin-2-ylcarbamate is sourced from PubChem (CID 175184656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).