1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H21F4N6O2+ — CID 23646305

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23646305) has the molecular formula C30H21F4N6O2+ and a molecular weight of 573.53 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 23646305
• Molecular Formula: C30H21F4N6O2+
• Molecular Weight: 573.53 g/mol
• Exact Mass: 573.17
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12
• InChI: InChI=1S/C30H20F4N6O2/c31-23-14-18(21-7-3-2-6-19(21)17-39-12-4-1-5-13-39)8-10-24(23)36-29(41)25-16-27(30(32,33)34)37-40(25)20-9-11-26-22(15-20)28(35)38-42-26/h1-16H,17H2,(H2-,35,36,38,41)/p+1
• InChIKey: LHGHEUKAZKXIJE-UHFFFAOYSA-O
• XLogP: 6.01
• TPSA: 102.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23646305) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is LHGHEUKAZKXIJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H20F4N6O2/c31-23-14-18(21-7-3-2-6-19(21)17-39-12-4-1-5-13-39)8-10-24(23)36-29(41)25-16-27(30(32,33)34)37-40(25)20-9-11-26-22(15-20)28(35)38-42-26/h1-16H,17H2,(H2-,35,36,38,41)/p+1.

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 573.53 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23646305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).