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

C31H29F4N5O2 — CID 22087011

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

1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 22087011) has the molecular formula C31H29F4N5O2 and a molecular weight of 579.60 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 22087011
• Molecular Formula: C31H29F4N5O2
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.23
• IUPAC Name: 1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: NCc1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3CN3CCC(O)C3)cc1F)CC2
• InChI: InChI=1S/C31H29F4N5O2/c32-25-15-19(23-7-3-1-6-21(23)17-38-13-11-22(41)18-38)9-10-27(25)39-14-12-24-28(30(39)42)40(37-29(24)31(33,34)35)26-8-4-2-5-20(26)16-36/h1-10,15,22,41H,11-14,16-18,36H2
• InChIKey: UPUZXADJNZFNOI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 87.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 22087011) is 1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

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

The canonical SMILES for 1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is NCc1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3CN3CCC(O)C3)cc1F)CC2.

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

The InChIKey is UPUZXADJNZFNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O2/c32-25-15-19(23-7-3-1-6-21(23)17-38-13-11-22(41)18-38)9-10-27(25)39-14-12-24-28(30(39)42)40(37-29(24)31(33,34)35)26-8-4-2-5-20(26)16-36/h1-10,15,22,41H,11-14,16-18,36H2.

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

1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 579.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)phenyl]-6-[2-fluoro-4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 22087011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).