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

C23H18F4N6O3 — CID 10164065

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIInChI=1S/C23H18F4N6O3/c24-15-9-12(22(35)32-7-1-2-8-32)3-5-16(15)29-21(34)17-11-19(23(25,26)27)30-33(17)13-4-6-18-14(10-13)20(28)31-36-18/h3-6,9-11H,1-2,7-8H2,(H2,28,31)(H,29,34)
InChIKeyXFHPQLVMJVEBAR-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.24
Rot. Bonds4

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10164065) has the molecular formula C23H18F4N6O3 and a molecular weight of 502.43 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10164065
Molecular FormulaC23H18F4N6O3
Molecular Weight502.43 g/mol
Exact Mass502.14
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIInChI=1S/C23H18F4N6O3/c24-15-9-12(22(35)32-7-1-2-8-32)3-5-16(15)29-21(34)17-11-19(23(25,26)27)30-33(17)13-4-6-18-14(10-13)20(28)31-36-18/h3-6,9-11H,1-2,7-8H2,(H2,28,31)(H,29,34)
InChIKeyXFHPQLVMJVEBAR-UHFFFAOYSA-N
XLogP4.24
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10164065) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XFHPQLVMJVEBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3/c24-15-9-12(22(35)32-7-1-2-8-32)3-5-16(15)29-21(34)17-11-19(23(25,26)27)30-33(17)13-4-6-18-14(10-13)20(28)31-36-18/h3-6,9-11H,1-2,7-8H2,(H2,28,31)(H,29,34).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 502.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10164065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).