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

C25H18F4N6O2 — CID 10207713

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

1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10207713) has the molecular formula C25H18F4N6O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 10207713
• Molecular Formula: C25H18F4N6O2
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.14
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CNc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1F
• InChI: InChI=1S/C25H18F4N6O2/c1-31-19-5-3-2-4-16(19)15-8-6-13(10-18(15)26)32-24(36)20-12-22(25(27,28)29)33-35(20)14-7-9-21-17(11-14)23(30)34-37-21/h2-12,31H,1H3,(H2,30,34)(H,32,36)
• InChIKey: PUQSDAWKUFRORT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 111.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10207713) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1F.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is PUQSDAWKUFRORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c1-31-19-5-3-2-4-16(19)15-8-6-13(10-18(15)26)32-24(36)20-12-22(25(27,28)29)33-35(20)14-7-9-21-17(11-14)23(30)34-37-21/h2-12,31H,1H3,(H2,30,34)(H,32,36).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 510.45 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 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-[3-fluoro-4-[2-(methylamino)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10207713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).