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

C31H30F3N7O2 — CID 20872212

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[3-aminopropyl(methyl)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-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 20872212) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[3-aminopropyl(methyl)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-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 20872212
• Molecular Formula: C31H30F3N7O2
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: CN(CCCN)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
• InChI: InChI=1S/C31H30F3N7O2/c1-39(15-4-14-35)18-20-5-2-3-6-23(20)19-7-9-21(10-8-19)40-16-13-24-27(30(40)42)41(37-28(24)31(32,33)34)22-11-12-26-25(17-22)29(36)38-43-26/h2-3,5-12,17H,4,13-16,18,35H2,1H3,(H2,36,38)
• InChIKey: QFGDTWVPHVKQCI-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 119.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.26
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-[[3-aminopropyl(methyl)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-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 20872212) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[3-aminopropyl(methyl)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-[[3-aminopropyl(methyl)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-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is CN(CCCN)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-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The InChIKey is QFGDTWVPHVKQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-39(15-4-14-35)18-20-5-2-3-6-23(20)19-7-9-21(10-8-19)40-16-13-24-27(30(40)42)41(37-28(24)31(32,33)34)22-11-12-26-25(17-22)29(36)38-43-26/h2-3,5-12,17H,4,13-16,18,35H2,1H3,(H2,36,38).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[3-aminopropyl(methyl)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-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 589.62 g/mol, XLogP of 5.26, 8 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-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 20872212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).