1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H17F4N7O2 — CID 10141691

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C23H17F4N7O2/c1-2-20-29-7-8-33(20)12-3-5-16(15(24)10-12)30-22(35)17-11-19(23(25,26)27)31-34(17)13-4-6-18-14(9-13)21(28)32-36-18/h3-11H,2H2,1H3,(H2,28,32)(H,30,35)
InChIKeyPNEWMVVHZXAPHB-UHFFFAOYSA-N
MW499.43 g/mol
LogP4.75
Rot. Bonds5

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10141691) has the molecular formula C23H17F4N7O2 and a molecular weight of 499.43 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10141691
Molecular FormulaC23H17F4N7O2
Molecular Weight499.43 g/mol
Exact Mass499.14
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C23H17F4N7O2/c1-2-20-29-7-8-33(20)12-3-5-16(15(24)10-12)30-22(35)17-11-19(23(25,26)27)31-34(17)13-4-6-18-14(9-13)21(28)32-36-18/h3-11H,2H2,1H3,(H2,28,32)(H,30,35)
InChIKeyPNEWMVVHZXAPHB-UHFFFAOYSA-N
XLogP4.75
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10141691) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PNEWMVVHZXAPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N7O2/c1-2-20-29-7-8-33(20)12-3-5-16(15(24)10-12)30-22(35)17-11-19(23(25,26)27)31-34(17)13-4-6-18-14(9-13)21(28)32-36-18/h3-11H,2H2,1H3,(H2,28,32)(H,30,35).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 499.43 g/mol, XLogP of 4.75, 5 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-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10141691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).