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

C22H21F5N4O — CID 138750766

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H21F5N4O/c1-11(13-5-4-6-15(18(13)23)21(3,26)27)28-19-14-10-31(22(7-8-22)20(24)25)17(32)9-16(14)29-12(2)30-19/h4-6,9-11,20H,7-8H2,1-3H3,(H,28,29,30)/t11-/m1/s1
InChIKeyAANJEUXUIQSWKZ-LLVKDONJSA-N
MW452.43 g/mol
LogP5.28
Rot. Bonds6

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

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750766) has the molecular formula C22H21F5N4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750766
Molecular FormulaC22H21F5N4O
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H21F5N4O/c1-11(13-5-4-6-15(18(13)23)21(3,26)27)28-19-14-10-31(22(7-8-22)20(24)25)17(32)9-16(14)29-12(2)30-19/h4-6,9-11,20H,7-8H2,1-3H3,(H,28,29,30)/t11-/m1/s1
InChIKeyAANJEUXUIQSWKZ-LLVKDONJSA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750766) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is AANJEUXUIQSWKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F5N4O/c1-11(13-5-4-6-15(18(13)23)21(3,26)27)28-19-14-10-31(22(7-8-22)20(24)25)17(32)9-16(14)29-12(2)30-19/h4-6,9-11,20H,7-8H2,1-3H3,(H,28,29,30)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 452.43 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).