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

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=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
InChIKeyMVNCRRMRZYSLCY-SNVBAGLBSA-N
MW456.39 g/mol
LogP5.19
Rot. Bonds5

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 Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750593
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=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
InChIKeyMVNCRRMRZYSLCY-SNVBAGLBSA-N
XLogP5.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).