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

C29H25ClFN10O2+ — CID 167422230

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

methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate (PubChem CID 167422230) has the molecular formula C29H25ClFN10O2+ and a molecular weight of 600.04 g/mol. Its IUPAC name is methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate
• PubChem CID: 167422230
• Molecular Formula: C29H25ClFN10O2+
• Molecular Weight: 600.04 g/mol
• Exact Mass: 599.18
• IUPAC Name: methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnn([C@H](Cc3cnn(C)c3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)cc1
• InChI: InChI=1S/C29H24ClFN10O2/c1-39-15-18(12-34-39)11-26(40-16-21(14-35-40)19-3-6-22(7-4-19)36-29(42)43-2)24-9-5-20(13-32-24)27-25(41-17-33-37-38-41)10-8-23(30)28(27)31/h3-10,12-17,26H,11H2,1-2H3,(H,36,42)/p+1/t26-/m1/s1
• InChIKey: MWZZRIMGHUBYJE-AREMUKBSSA-O
• XLogP: 4.54
• TPSA: 132.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.04
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate (CID 167422230) is methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnn([C@H](Cc3cnn(C)c3)c3ccc(-c4c(-[n+]5cnn[nH]5)ccc(Cl)c4F)cn3)c2)cc1.

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

The InChIKey is MWZZRIMGHUBYJE-AREMUKBSSA-O. The full InChI is InChI=1S/C29H24ClFN10O2/c1-39-15-18(12-34-39)11-26(40-16-21(14-35-40)19-3-6-22(7-4-19)36-29(42)43-2)24-9-5-20(13-32-24)27-25(41-17-33-37-38-41)10-8-23(30)28(27)31/h3-10,12-17,26H,11H2,1-2H3,(H,36,42)/p+1/t26-/m1/s1.

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

methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate has a molecular weight of 600.04 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-[(1R)-1-[5-[3-chloro-2-fluoro-6-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)ethyl]pyrazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 167422230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).