N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine

C24H15F4N7O — CID 171803657

About N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine

N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine (PubChem CID 171803657) has the molecular formula C24H15F4N7O and a molecular weight of 493.42 g/mol. Its IUPAC name is N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine
• PubChem CID: 171803657
• Molecular Formula: C24H15F4N7O
• Molecular Weight: 493.42 g/mol
• Exact Mass: 493.13
• IUPAC Name: N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine
• SMILES: Fc1cc(-c2ccnc3nc(-c4cn[nH]c4)[nH]c23)ccc1CNc1noc2ccc(C(F)(F)F)cc12
• InChI: InChI=1S/C24H15F4N7O/c25-18-7-12(16-5-6-29-23-20(16)33-21(34-23)14-10-31-32-11-14)1-2-13(18)9-30-22-17-8-15(24(26,27)28)3-4-19(17)36-35-22/h1-8,10-11H,9H2,(H,30,35)(H,31,32)(H,29,33,34)
• InChIKey: KOIFXLOPVINQEI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 108.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine?

The IUPAC name of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine (CID 171803657) is N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine.

What is the SMILES notation for N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine?

The canonical SMILES for N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine is Fc1cc(-c2ccnc3nc(-c4cn[nH]c4)[nH]c23)ccc1CNc1noc2ccc(C(F)(F)F)cc12.

What is the InChIKey of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine?

The InChIKey is KOIFXLOPVINQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N7O/c25-18-7-12(16-5-6-29-23-20(16)33-21(34-23)14-10-31-32-11-14)1-2-13(18)9-30-22-17-8-15(24(26,27)28)3-4-19(17)36-35-22/h1-8,10-11H,9H2,(H,30,35)(H,31,32)(H,29,33,34).

What are the key properties of N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine?

N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine has a molecular weight of 493.42 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine is sourced from PubChem (CID 171803657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).