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

C32H28F3N5O3 — CID 22086930

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

6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 22086930) has the molecular formula C32H28F3N5O3 and a molecular weight of 587.60 g/mol. Its IUPAC name is 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 22086930
• Molecular Formula: C32H28F3N5O3
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.21
• IUPAC Name: 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: Cc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)C5)cc3)CC4)cc12
• InChI: InChI=1S/C32H28F3N5O3/c1-19-27-16-23(10-11-28(27)43-37-19)40-29-26(30(36-40)32(33,34)35)13-15-39(31(29)42)22-8-6-20(7-9-22)25-5-3-2-4-21(25)17-38-14-12-24(41)18-38/h2-11,16,24,41H,12-15,17-18H2,1H3
• InChIKey: IUXMDCYQOSWOOV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 87.63 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	587.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 22086930) is 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

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

The canonical SMILES for 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Cc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)C5)cc3)CC4)cc12.

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

The InChIKey is IUXMDCYQOSWOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O3/c1-19-27-16-23(10-11-28(27)43-37-19)40-29-26(30(36-40)32(33,34)35)13-15-39(31(29)42)22-8-6-20(7-9-22)25-5-3-2-4-21(25)17-38-14-12-24(41)18-38/h2-11,16,24,41H,12-15,17-18H2,1H3.

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

6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 587.60 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 22086930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).