3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one

C32H31F3N4O2S — CID 146813004

About 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one

3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one (PubChem CID 146813004) has the molecular formula C32H31F3N4O2S and a molecular weight of 592.69 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• PubChem CID: 146813004
• Molecular Formula: C32H31F3N4O2S
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.21
• IUPAC Name: 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one
• SMILES: CCc1ncc(F)cc1-n1c(C=C(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1=O
• InChI: InChI=1S/C32H31F3N4O2S/c1-4-25-28(15-22(33)17-36-25)39-27(14-19(2)3)23(31(40)38-12-6-5-7-13-38)16-24(32(39)41)30-37-26(18-42-30)20-8-10-21(11-9-20)29(34)35/h8-11,14-18,29H,4-7,12-13H2,1-3H3
• InChIKey: SANGKOFTLWIFAM-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The IUPAC name of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one (CID 146813004) is 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one.

What is the SMILES notation for 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The canonical SMILES for 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one is CCc1ncc(F)cc1-n1c(C=C(C)C)c(C(=O)N2CCCCC2)cc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1=O.

What is the InChIKey of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

The InChIKey is SANGKOFTLWIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O2S/c1-4-25-28(15-22(33)17-36-25)39-27(14-19(2)3)23(31(40)38-12-6-5-7-13-38)16-24(32(39)41)30-37-26(18-42-30)20-8-10-21(11-9-20)29(34)35/h8-11,14-18,29H,4-7,12-13H2,1-3H3.

What are the key properties of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one?

3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one has a molecular weight of 592.69 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]-1-(2-ethyl-5-fluoro-3-pyridinyl)-6-(2-methylprop-1-enyl)-5-(piperidine-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 146813004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).