6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C21H18F6N4O — CID 138750593

About 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750593) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750593
• Molecular Formula: C21H18F6N4O
• Molecular Weight: 456.39 g/mol
• Exact Mass: 456.14
• IUPAC Name: 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
• InChI: InChI=1S/C21H18F6N4O/c1-10(12-4-3-5-14(17(12)22)21(25,26)27)28-18-13-9-31(20(6-7-20)19(23)24)16(32)8-15(13)29-11(2)30-18/h3-5,8-10,19H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1
• InChIKey: MVNCRRMRZYSLCY-SNVBAGLBSA-N
• XLogP: 5.19
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750593) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1.

What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is MVNCRRMRZYSLCY-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H18F6N4O/c1-10(12-4-3-5-14(17(12)22)21(25,26)27)28-18-13-9-31(20(6-7-20)19(23)24)16(32)8-15(13)29-11(2)30-18/h3-5,8-10,19H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1.

What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 456.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).