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

C31H25F3N6O3 — CID 73014101

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one (PubChem CID 73014101) has the molecular formula C31H25F3N6O3 and a molecular weight of 586.57 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 73014101
• Molecular Formula: C31H25F3N6O3
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.19
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)c4ccn(-c5ccc(-c6ccccc6CN6CC[C@@H](O)C6)cc5)c(=O)c43)cc12
• InChI: InChI=1S/C31H25F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,12,14-15,22,41H,11,13,16-17H2,(H2,35,37)/t22-/m1/s1
• InChIKey: IKKTXHGLLZLBNW-JOCHJYFZSA-N
• XLogP: 5.15
• TPSA: 115.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one (CID 73014101) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one.

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

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one is Nc1noc2ccc(-n3nc(C(F)(F)F)c4ccn(-c5ccc(-c6ccccc6CN6CC[C@@H](O)C6)cc5)c(=O)c43)cc12.

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

The InChIKey is IKKTXHGLLZLBNW-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H25F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,12,14-15,22,41H,11,13,16-17H2,(H2,35,37)/t22-/m1/s1.

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one has a molecular weight of 586.57 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 73014101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).