methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate

C29H27ClFN8O2+ — CID 167421803

About methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate

methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate (PubChem CID 167421803) has the molecular formula C29H27ClFN8O2+ and a molecular weight of 574.04 g/mol. Its IUPAC name is methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate
• PubChem CID: 167421803
• Molecular Formula: C29H27ClFN8O2+
• Molecular Weight: 574.04 g/mol
• Exact Mass: 573.19
• IUPAC Name: methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnn(C(CC3CCC3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)cc1
• InChI: InChI=1S/C29H26ClFN8O2/c1-41-29(40)35-22-8-5-19(6-9-22)21-15-34-38(16-21)26(13-18-3-2-4-18)24-11-7-20(14-32-24)27-25(39-17-33-36-37-39)12-10-23(30)28(27)31/h5-12,14-18,26H,2-4,13H2,1H3,(H,35,40)/p+1
• InChIKey: ORHKJFBYAAPFAX-UHFFFAOYSA-O
• XLogP: 5.76
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.04
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate (CID 167421803) is methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnn(C(CC3CCC3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)cc1.

What is the InChIKey of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate?

The InChIKey is ORHKJFBYAAPFAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26ClFN8O2/c1-41-29(40)35-22-8-5-19(6-9-22)21-15-34-38(16-21)26(13-18-3-2-4-18)24-11-7-20(14-32-24)27-25(39-17-33-36-37-39)12-10-23(30)28(27)31/h5-12,14-18,26H,2-4,13H2,1H3,(H,35,40)/p+1.

What are the key properties of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate?

methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate has a molecular weight of 574.04 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-cyclobutylethyl]pyrazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 167421803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).