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 bromide

C30H21BrF4N6O2 — CID 23646304

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide bromide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12.[Br-]
InChIInChI=1S/C30H20F4N6O2.BrH/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);1H
InChIKeyBGBZSDBCADGKAD-UHFFFAOYSA-N
MW653.43 g/mol
LogP3.01
Rot. Bonds6

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 bromide

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 bromide (PubChem CID 23646304) has the molecular formula C30H21BrF4N6O2 and a molecular weight of 653.43 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 bromide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide bromide
PubChem CID23646304
Molecular FormulaC30H21BrF4N6O2
Molecular Weight653.43 g/mol
Exact Mass652.08
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(pyridin-1-ium-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide bromide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12.[Br-]
InChIInChI=1S/C30H20F4N6O2.BrH/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);1H
InChIKeyBGBZSDBCADGKAD-UHFFFAOYSA-N
XLogP3.01
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 bromide?
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 bromide (CID 23646304) 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 bromide.
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 bromide?
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 bromide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4C[n+]4ccccc4)cc3F)cc12.[Br-].
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 bromide?
The InChIKey is BGBZSDBCADGKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N6O2.BrH/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);1H.
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 bromide?
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 bromide has a molecular weight of 653.43 g/mol, XLogP of 3.01, 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 bromide is sourced from PubChem (CID 23646304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).