1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C32H31F3N6O3 — CID 71215618

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 71215618) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 71215618
• Molecular Formula: C32H31F3N6O3
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.24
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: CCN(CCCO)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
• InChI: InChI=1S/C32H31F3N6O3/c1-2-39(15-5-17-42)19-21-6-3-4-7-24(21)20-8-10-22(11-9-20)40-16-14-25-28(31(40)43)41(37-29(25)32(33,34)35)23-12-13-27-26(18-23)30(36)38-44-27/h3-4,6-13,18,42H,2,5,14-17,19H2,1H3,(H2,36,38)
• InChIKey: FPHLZQNBVGEUQU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 71215618) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is CCN(CCCO)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The InChIKey is FPHLZQNBVGEUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-2-39(15-5-17-42)19-21-6-3-4-7-24(21)20-8-10-22(11-9-20)40-16-14-25-28(31(40)43)41(37-29(25)32(33,34)35)23-12-13-27-26(18-23)30(36)38-44-27/h3-4,6-13,18,42H,2,5,14-17,19H2,1H3,(H2,36,38).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 604.63 g/mol, XLogP of 5.69, 9 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)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 71215618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).