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

C31H26F4N6O2 — CID 23646162

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 23646162) has the molecular formula C31H26F4N6O2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)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-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 23646162
• Molecular Formula: C31H26F4N6O2
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.21
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCCC5)cc3F)CC4)cc12
• InChI: InChI=1S/C31H26F4N6O2/c32-24-15-18(21-6-2-1-5-19(21)17-39-12-3-4-13-39)7-9-25(24)40-14-11-22-27(30(40)42)41(37-28(22)31(33,34)35)20-8-10-26-23(16-20)29(36)38-43-26/h1-2,5-10,15-16H,3-4,11-14,17H2,(H2,36,38)
• InChIKey: KVMNDDXISQYKQH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	6.22
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-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)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-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 23646162) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)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-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)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-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCCC5)cc3F)CC4)cc12.

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

The InChIKey is KVMNDDXISQYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N6O2/c32-24-15-18(21-6-2-1-5-19(21)17-39-12-3-4-13-39)7-9-25(24)40-14-11-22-27(30(40)42)41(37-28(22)31(33,34)35)20-8-10-26-23(16-20)29(36)38-43-26/h1-2,5-10,15-16H,3-4,11-14,17H2,(H2,36,38).

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

1-(3-amino-1,2-benzoxazol-5-yl)-6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 590.58 g/mol, XLogP of 6.22, 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-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 23646162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).