3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one

C29H24F3N3O4 — CID 160717003

About 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one

3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one (PubChem CID 160717003) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
• PubChem CID: 160717003
• Molecular Formula: C29H24F3N3O4
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.17
• IUPAC Name: 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one
• SMILES: COc1cccc(C)c1-c1c(-c2ccc(F)cc2)[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O
• InChI: InChI=1S/C29H24F3N3O4/c1-15-4-3-5-21(39-2)22(15)23-26(16-6-8-18(30)9-7-16)34-28(37)24(27(23)36)29(38)35-11-10-17(14-35)25-20(32)12-19(31)13-33-25/h3-9,12-13,17H,10-11,14H2,1-2H3,(H2,34,36,37)
• InChIKey: RSPHHBGOPBTHHN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?

The IUPAC name of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one (CID 160717003) is 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one.

What is the SMILES notation for 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?

The canonical SMILES for 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one is COc1cccc(C)c1-c1c(-c2ccc(F)cc2)[nH]c(=O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1O.

What is the InChIKey of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?

The InChIKey is RSPHHBGOPBTHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-15-4-3-5-21(39-2)22(15)23-26(16-6-8-18(30)9-7-16)34-28(37)24(27(23)36)29(38)35-11-10-17(14-35)25-20(32)12-19(31)13-33-25/h3-9,12-13,17H,10-11,14H2,1-2H3,(H2,34,36,37).

What are the key properties of 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one?

3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one has a molecular weight of 535.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-(4-fluorophenyl)-4-hydroxy-5-(2-methoxy-6-methylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 160717003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).