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

C22H19F5N4O2 — CID 171990754

IUPAC4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(=O)C(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H19F5N4O2/c1-10(12-4-3-5-13(17(12)23)18(33)19(24)25)28-20-14-9-31(22(6-7-22)21(26)27)16(32)8-15(14)29-11(2)30-20/h3-5,8-10,19,21H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1
InChIKeyGUIKMDAQKBLVNU-SNVBAGLBSA-N
MW466.41 g/mol
LogP4.61
Rot. Bonds7

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

4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 171990754) has the molecular formula C22H19F5N4O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID171990754
Molecular FormulaC22H19F5N4O2
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC Name4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(=O)C(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H19F5N4O2/c1-10(12-4-3-5-13(17(12)23)18(33)19(24)25)28-20-14-9-31(22(6-7-22)21(26)27)16(32)8-15(14)29-11(2)30-20/h3-5,8-10,19,21H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1
InChIKeyGUIKMDAQKBLVNU-SNVBAGLBSA-N
XLogP4.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 171990754) is 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-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-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(=O)C(F)F)c2F)c2cn(C3(C(F)F)CC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is GUIKMDAQKBLVNU-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H19F5N4O2/c1-10(12-4-3-5-13(17(12)23)18(33)19(24)25)28-20-14-9-31(22(6-7-22)21(26)27)16(32)8-15(14)29-11(2)30-20/h3-5,8-10,19,21H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 466.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(2,2-difluoroacetyl)-2-fluorophenyl]ethyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 171990754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).