7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine

C28H28F5N5O — CID 176552556

About 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine

7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine (PubChem CID 176552556) has the molecular formula C28H28F5N5O and a molecular weight of 545.56 g/mol. Its IUPAC name is 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine.

Molecular Properties

• Compound Name: 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine
• PubChem CID: 176552556
• Molecular Formula: C28H28F5N5O
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine
• SMILES: CC(F)(F)c1ccncc1.Cc1cnc2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)c2n1
• InChI: InChI=1S/C21H21F3N4O.C7H7F2N/c1-13-11-26-17-10-15(14-6-3-2-4-7-14)20(29)28(19(17)27-13)12-18-16(21(22,23)24)8-5-9-25-18;1-7(8,9)6-2-4-10-5-3-6/h5,8-11,14H,2-4,6-7,12H2,1H3;2-5H,1H3
• InChIKey: YQRWYHVAONPGRT-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 73.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine?

The IUPAC name of 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine (CID 176552556) is 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine.

What is the SMILES notation for 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine?

The canonical SMILES for 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine is CC(F)(F)c1ccncc1.Cc1cnc2cc(C3CCCCC3)c(=O)n(Cc3ncccc3C(F)(F)F)c2n1.

What is the InChIKey of 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine?

The InChIKey is YQRWYHVAONPGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O.C7H7F2N/c1-13-11-26-17-10-15(14-6-3-2-4-7-14)20(29)28(19(17)27-13)12-18-16(21(22,23)24)8-5-9-25-18;1-7(8,9)6-2-4-10-5-3-6/h5,8-11,14H,2-4,6-7,12H2,1H3;2-5H,1H3.

What are the key properties of 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine?

7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine has a molecular weight of 545.56 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-3-methyl-5-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrido[2,3-b]pyrazin-6-one;4-(1,1-difluoroethyl)pyridine is sourced from PubChem (CID 176552556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).