6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

C29H34F2N4O5 — CID 145296617

About 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 145296617) has the molecular formula C29H34F2N4O5 and a molecular weight of 556.61 g/mol. Its IUPAC name is 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 145296617
• Molecular Formula: C29H34F2N4O5
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.25
• IUPAC Name: 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(C(=O)N2CCN(c3ncccc3C(C)(F)F)CC2)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C29H34F2N4O5/c1-5-6-10-19-22(23-20(39-3)11-7-12-21(23)40-4)25(36)24(27(37)33-19)28(38)35-16-14-34(15-17-35)26-18(29(2,30)31)9-8-13-32-26/h7-9,11-13H,5-6,10,14-17H2,1-4H3,(H2,33,36,37)
• InChIKey: SGFSITAQERXGNI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The IUPAC name of 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (CID 145296617) is 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CCN(c3ncccc3C(C)(F)F)CC2)c(O)c1-c1c(OC)cccc1OC.

What is the InChIKey of 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The InChIKey is SGFSITAQERXGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O5/c1-5-6-10-19-22(23-20(39-3)11-7-12-21(23)40-4)25(36)24(27(37)33-19)28(38)35-16-14-34(15-17-35)26-18(29(2,30)31)9-8-13-32-26/h7-9,11-13H,5-6,10,14-17H2,1-4H3,(H2,33,36,37).

What are the key properties of 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 556.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-3-[4-[3-(1,1-difluoroethyl)-2-pyridinyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 145296617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).