4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one

C20H18F6N4O — CID 138750568

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750568) has the molecular formula C20H18F6N4O and a molecular weight of 444.38 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750568
• Molecular Formula: C20H18F6N4O
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.14
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn([C@H](C)C(F)(F)F)c(=O)cc2n1
• InChI: InChI=1S/C20H18F6N4O/c1-9(12-5-4-6-13(17(12)21)18(22)23)27-19-14-8-30(10(2)20(24,25)26)16(31)7-15(14)28-11(3)29-19/h4-10,18H,1-3H3,(H,27,28,29)/t9-,10-/m1/s1
• InChIKey: UEUWODMLLMTHCZ-NXEZZACHSA-N
• XLogP: 5.47
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one (CID 138750568) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn([C@H](C)C(F)(F)F)c(=O)cc2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is UEUWODMLLMTHCZ-NXEZZACHSA-N. The full InChI is InChI=1S/C20H18F6N4O/c1-9(12-5-4-6-13(17(12)21)18(22)23)27-19-14-8-30(10(2)20(24,25)26)16(31)7-15(14)28-11(3)29-19/h4-10,18H,1-3H3,(H,27,28,29)/t9-,10-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 444.38 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).