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

C28H19F4N7O2 — CID 23644672

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4Cn4ccnc4)cc3F)cc12
InChIInChI=1S/C28H19F4N7O2/c29-21-11-16(19-4-2-1-3-17(19)14-38-10-9-34-15-38)5-7-22(21)35-27(40)23-13-25(28(30,31)32)36-39(23)18-6-8-24-20(12-18)26(33)37-41-24/h1-13,15H,14H2,(H2,33,37)(H,35,40)
InChIKeyABNRVSUBULFNSQ-UHFFFAOYSA-N
MW561.50 g/mol
LogP5.92
Rot. Bonds6

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23644672) has the molecular formula C28H19F4N7O2 and a molecular weight of 561.50 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23644672
Molecular FormulaC28H19F4N7O2
Molecular Weight561.50 g/mol
Exact Mass561.15
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4Cn4ccnc4)cc3F)cc12
InChIInChI=1S/C28H19F4N7O2/c29-21-11-16(19-4-2-1-3-17(19)14-38-10-9-34-15-38)5-7-22(21)35-27(40)23-13-25(28(30,31)32)36-39(23)18-6-8-24-20(12-18)26(33)37-41-24/h1-13,15H,14H2,(H2,33,37)(H,35,40)
InChIKeyABNRVSUBULFNSQ-UHFFFAOYSA-N
XLogP5.92
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Razaxaban Hydrochloride
CID 204101
Razaxaban
CID 204102
Aminobenzisoxazole 11b
CID 10141691
1-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]phenyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10143532
Aminobenzisoxazole 43
CID 10183471
Aminobenzisoxazole 12
CID 10239342
Aminobenzisoxazole 11a
CID 11320069
Aminobenzisoxazole 35
CID 11433511
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-3,5-dimethyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 16046152
1-(3-amino-1,2-benzoxazol-5-yl)-7-(4-{2-[(dimethylamino)methyl]phenyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H,6H,7H,8H-pyrazolo[3,4-c]azepin-8-one
CID 20760215
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-3-methyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 22086972
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-3-(trifluoromethyl)-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 22086974

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-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-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23644672) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-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-(imidazol-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-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4Cn4ccnc4)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ABNRVSUBULFNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N7O2/c29-21-11-16(19-4-2-1-3-17(19)14-38-10-9-34-15-38)5-7-22(21)35-27(40)23-13-25(28(30,31)32)36-39(23)18-6-8-24-20(12-18)26(33)37-41-24/h1-13,15H,14H2,(H2,33,37)(H,35,40).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(imidazol-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23644672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).