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

C22H16F4N8O2 — CID 10217801

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C22H16F4N8O2/c23-14-8-11(33-6-5-29-19(33)10-27)1-3-15(14)30-21(35)16-9-18(22(24,25)26)31-34(16)12-2-4-17-13(7-12)20(28)32-36-17/h1-9H,10,27H2,(H2,28,32)(H,30,35)
InChIKeyJPKDFYYSRDZYIY-UHFFFAOYSA-N
MW500.42 g/mol
LogP3.65
Rot. Bonds5

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10217801) has the molecular formula C22H16F4N8O2 and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10217801
Molecular FormulaC22H16F4N8O2
Molecular Weight500.42 g/mol
Exact Mass500.13
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIInChI=1S/C22H16F4N8O2/c23-14-8-11(33-6-5-29-19(33)10-27)1-3-15(14)30-21(35)16-9-18(22(24,25)26)31-34(16)12-2-4-17-13(7-12)20(28)32-36-17/h1-9H,10,27H2,(H2,28,32)(H,30,35)
InChIKeyJPKDFYYSRDZYIY-UHFFFAOYSA-N
XLogP3.65
TPSA142.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 53.65
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-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10217801) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-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-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1nccn1-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-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JPKDFYYSRDZYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N8O2/c23-14-8-11(33-6-5-29-19(33)10-27)1-3-15(14)30-21(35)16-9-18(22(24,25)26)31-34(16)12-2-4-17-13(7-12)20(28)32-36-17/h1-9H,10,27H2,(H2,28,32)(H,30,35).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 500.42 g/mol, XLogP of 3.65, 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-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10217801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).