4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

C22H20F4N4O — CID 138751287

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C23CC(F)(C2)C3)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H20F4N4O/c1-11-17-15(6-30(20(11)31)22-7-21(26,8-22)9-22)19(28-10-27-17)29-12(2)13-4-3-5-14(16(13)23)18(24)25/h3-6,10,12,18H,7-9H2,1-2H3,(H,27,28,29)/t12-,21?,22?/m1/s1
InChIKeyWOJDVMNKWBVECE-GGAAWOOHSA-N
MW432.42 g/mol
LogP4.95
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751287) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138751287
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C23CC(F)(C2)C3)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H20F4N4O/c1-11-17-15(6-30(20(11)31)22-7-21(26,8-22)9-22)19(28-10-27-17)29-12(2)13-4-3-5-14(16(13)23)18(24)25/h3-6,10,12,18H,7-9H2,1-2H3,(H,27,28,29)/t12-,21?,22?/m1/s1
InChIKeyWOJDVMNKWBVECE-GGAAWOOHSA-N
XLogP4.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 138751287) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C23CC(F)(C2)C3)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is WOJDVMNKWBVECE-GGAAWOOHSA-N. The full InChI is InChI=1S/C22H20F4N4O/c1-11-17-15(6-30(20(11)31)22-7-21(26,8-22)9-22)19(28-10-27-17)29-12(2)13-4-3-5-14(16(13)23)18(24)25/h3-6,10,12,18H,7-9H2,1-2H3,(H,27,28,29)/t12-,21?,22?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 432.42 g/mol, XLogP of 4.95, 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]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).