4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one

C21H20F4N4O — CID 138750590

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2(CF)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C21H20F4N4O/c1-11-17-15(8-29(20(11)30)21(9-22)6-7-21)19(27-10-26-17)28-12(2)13-4-3-5-14(16(13)23)18(24)25/h3-5,8,10,12,18H,6-7,9H2,1-2H3,(H,26,27,28)/t12-/m1/s1
InChIKeyCRSGWJXJQPUQLH-GFCCVEGCSA-N
MW420.41 g/mol
LogP4.81
Rot. Bonds6

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750590) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750590
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2(CF)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C21H20F4N4O/c1-11-17-15(8-29(20(11)30)21(9-22)6-7-21)19(27-10-26-17)28-12(2)13-4-3-5-14(16(13)23)18(24)25/h3-5,8,10,12,18H,6-7,9H2,1-2H3,(H,26,27,28)/t12-/m1/s1
InChIKeyCRSGWJXJQPUQLH-GFCCVEGCSA-N
XLogP4.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750590) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C2(CF)CC2)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-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is CRSGWJXJQPUQLH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20F4N4O/c1-11-17-15(8-29(20(11)30)21(9-22)6-7-21)19(27-10-26-17)28-12(2)13-4-3-5-14(16(13)23)18(24)25/h3-5,8,10,12,18H,6-7,9H2,1-2H3,(H,26,27,28)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 420.41 g/mol, XLogP of 4.81, 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-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).