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

C29H24F4N6O2 — CID 23646154

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646154) has the molecular formula C29H24F4N6O2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 23646154
• Molecular Formula: C29H24F4N6O2
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.19
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1
• InChI: InChI=1S/C29H24F4N6O2/c1-37(2)15-17-5-3-4-6-19(17)16-7-9-23(22(30)13-16)38-12-11-20-25(28(38)40)39(35-26(20)29(31,32)33)18-8-10-24-21(14-18)27(34)36-41-24/h3-10,13-14H,11-12,15H2,1-2H3,(H2,34,36)
• InChIKey: DXMUOXUECGPKKS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646154) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-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-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)c(F)c1.

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

The InChIKey is DXMUOXUECGPKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O2/c1-37(2)15-17-5-3-4-6-19(17)16-7-9-23(22(30)13-16)38-12-11-20-25(28(38)40)39(35-26(20)29(31,32)33)18-8-10-24-21(14-18)27(34)36-41-24/h3-10,13-14H,11-12,15H2,1-2H3,(H2,34,36).

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 564.54 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 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)-6-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).