6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one

C27H30ClFN4O3 — CID 139576458

About 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one

6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one (PubChem CID 139576458) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 139576458
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(O)c1N(CC)c1ccccc1
• InChI: InChI=1S/C27H30ClFN4O3/c1-3-5-11-21-24(33(4-2)19-9-7-6-8-10-19)25(34)22(26(35)31-21)27(36)32-13-12-17(16-32)23-20(29)14-18(28)15-30-23/h6-10,14-15,17H,3-5,11-13,16H2,1-2H3,(H2,31,34,35)
• InChIKey: OGMUISOOSRJCSC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one?

The IUPAC name of 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one (CID 139576458) is 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CCC(c3ncc(Cl)cc3F)C2)c(O)c1N(CC)c1ccccc1.

What is the InChIKey of 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one?

The InChIKey is OGMUISOOSRJCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-3-5-11-21-24(33(4-2)19-9-7-6-8-10-19)25(34)22(26(35)31-21)27(36)32-13-12-17(16-32)23-20(29)14-18(28)15-30-23/h6-10,14-15,17H,3-5,11-13,16H2,1-2H3,(H2,31,34,35).

What are the key properties of 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one?

6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 513.01 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-3-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-5-(N-ethylanilino)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 139576458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).