7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene

C29H28F6N4O — CID 176552817

About 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene

7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene (PubChem CID 176552817) has the molecular formula C29H28F6N4O and a molecular weight of 562.56 g/mol. Its IUPAC name is 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene.

Molecular Properties

• Compound Name: 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene
• PubChem CID: 176552817
• Molecular Formula: C29H28F6N4O
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.22
• IUPAC Name: 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene
• SMILES: Cc1cccc(F)c1.O=c1c(C2CCCCC2)cc2ncc(CC(F)F)nc2n1Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/C22H21F5N4O.C7H7F/c23-19(24)9-14-11-29-17-10-15(13-5-2-1-3-6-13)21(32)31(20(17)30-14)12-18-16(22(25,26)27)7-4-8-28-18;1-6-3-2-4-7(8)5-6/h4,7-8,10-11,13,19H,1-3,5-6,9,12H2;2-5H,1H3
• InChIKey: ZLFBXZRVPSUEQV-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 60.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene?

The IUPAC name of 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene (CID 176552817) is 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene.

What is the SMILES notation for 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene?

The canonical SMILES for 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.O=c1c(C2CCCCC2)cc2ncc(CC(F)F)nc2n1Cc1ncccc1C(F)(F)F.

What is the InChIKey of 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene?

The InChIKey is ZLFBXZRVPSUEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O.C7H7F/c23-19(24)9-14-11-29-17-10-15(13-5-2-1-3-6-13)21(32)31(20(17)30-14)12-18-16(22(25,26)27)7-4-8-28-18;1-6-3-2-4-7(8)5-6/h4,7-8,10-11,13,19H,1-3,5-6,9,12H2;2-5H,1H3.

What are the key properties of 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene?

7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene has a molecular weight of 562.56 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-3-(2,2-difluoroethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 176552817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).