4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane

C25H27F6N5O — CID 162762449

About 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane

4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 162762449) has the molecular formula C25H27F6N5O and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

• Compound Name: 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
• PubChem CID: 162762449
• Molecular Formula: C25H27F6N5O
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
• SMILES: CC.Cn1c(=O)c(C2=CCN(CC(F)(F)F)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21
• InChI: InChI=1S/C23H21F6N5O.C2H6/c1-33-21-17(9-16(22(33)35)13-5-7-34(8-6-13)11-23(27,28)29)20(31-12-32-21)30-10-14-3-2-4-15(18(14)24)19(25)26;1-2/h2-5,9,12,19H,6-8,10-11H2,1H3,(H,30,31,32);1-2H3
• InChIKey: RDEIZOLIYGYEQY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The IUPAC name of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane (CID 162762449) is 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane.

What is the SMILES notation for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The canonical SMILES for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane is CC.Cn1c(=O)c(C2=CCN(CC(F)(F)F)CC2)cc2c(NCc3cccc(C(F)F)c3F)ncnc21.

What is the InChIKey of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The InChIKey is RDEIZOLIYGYEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O.C2H6/c1-33-21-17(9-16(22(33)35)13-5-7-34(8-6-13)11-23(27,28)29)20(31-12-32-21)30-10-14-3-2-4-15(18(14)24)19(25)26;1-2/h2-5,9,12,19H,6-8,10-11H2,1H3,(H,30,31,32);1-2H3.

What are the key properties of 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane?

4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 527.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 162762449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).