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

C31H27F3N6O2 — CID 22086982

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[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-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 22086982) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[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-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 22086982
• Molecular Formula: C31H27F3N6O2
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.21
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[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)cc3)CC4)cc12
• InChI: InChI=1S/C31H27F3N6O2/c32-31(33,34)28-24-13-16-39(30(41)27(24)40(36-28)22-11-12-26-25(17-22)29(35)37-42-26)21-9-7-19(8-10-21)23-6-2-1-5-20(23)18-38-14-3-4-15-38/h1-2,5-12,17H,3-4,13-16,18H2,(H2,35,37)
• InChIKey: SNBIFZWZJIQRJQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	6.08
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-(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-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 22086982) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[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-[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-[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)cc3)CC4)cc12.

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

The InChIKey is SNBIFZWZJIQRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c32-31(33,34)28-24-13-16-39(30(41)27(24)40(36-28)22-11-12-26-25(17-22)29(35)37-42-26)21-9-7-19(8-10-21)23-6-2-1-5-20(23)18-38-14-3-4-15-38/h1-2,5-12,17H,3-4,13-16,18H2,(H2,35,37).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[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-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 572.59 g/mol, XLogP of 6.08, 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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 22086982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).