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

C32H29F3N6O3 — CID 23646159

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646159) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 23646159
• Molecular Formula: C32H29F3N6O3
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.23
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)CC5)cc3)CC4)cc12
• InChI: InChI=1S/C32H29F3N6O3/c33-32(34,35)29-25-13-16-40(31(43)28(25)41(37-29)22-9-10-27-26(17-22)30(36)38-44-27)21-7-5-19(6-8-21)24-4-2-1-3-20(24)18-39-14-11-23(42)12-15-39/h1-10,17,23,42H,11-16,18H2,(H2,36,38)
• InChIKey: KZFKAYHQURWCNL-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	5.44
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-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646159) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)CC5)cc3)CC4)cc12.

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

The InChIKey is KZFKAYHQURWCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c33-32(34,35)29-25-13-16-40(31(43)28(25)41(37-29)22-9-10-27-26(17-22)30(36)38-44-27)21-7-5-19(6-8-21)24-4-2-1-3-20(24)18-39-14-11-23(42)12-15-39/h1-10,17,23,42H,11-16,18H2,(H2,36,38).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(4-hydroxypiperidin-1-yl)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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 602.62 g/mol, XLogP of 5.44, 5 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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).