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

C22H15F4N7O3 — CID 11433511

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CO)cc3F)cc12
InChIInChI=1S/C22H15F4N7O3/c23-14-8-11(32-6-5-28-19(32)10-34)1-3-15(14)29-21(35)16-9-18(22(24,25)26)30-33(16)12-2-4-17-13(7-12)20(27)31-36-17/h1-9,34H,10H2,(H2,27,31)(H,29,35)
InChIKeyPNIJAJQGAGODFB-UHFFFAOYSA-N
MW501.40 g/mol
LogP3.68
Rot. Bonds5

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11433511) has the molecular formula C22H15F4N7O3 and a molecular weight of 501.40 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11433511
Molecular FormulaC22H15F4N7O3
Molecular Weight501.40 g/mol
Exact Mass501.12
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CO)cc3F)cc12
InChIInChI=1S/C22H15F4N7O3/c23-14-8-11(32-6-5-28-19(32)10-34)1-3-15(14)29-21(35)16-9-18(22(24,25)26)30-33(16)12-2-4-17-13(7-12)20(27)31-36-17/h1-9,34H,10H2,(H2,27,31)(H,29,35)
InChIKeyPNIJAJQGAGODFB-UHFFFAOYSA-N
XLogP3.68
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11433511) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]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-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CO)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PNIJAJQGAGODFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O3/c23-14-8-11(32-6-5-28-19(32)10-34)1-3-15(14)29-21(35)16-9-18(22(24,25)26)30-33(16)12-2-4-17-13(7-12)20(27)31-36-17/h1-9,34H,10H2,(H2,27,31)(H,29,35).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-[2-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 501.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-(hydroxymethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11433511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).