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

C21H18F6N4O — CID 138750772

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(C(F)(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C21H18F6N4O/c1-10(12-4-3-5-13(17(12)22)18(23)24)28-19-14-9-31(20(6-7-20)21(25,26)27)16(32)8-15(14)29-11(2)30-19/h3-5,8-10,18H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1
InChIKeyQBSMNOSDQQLYHO-SNVBAGLBSA-N
MW456.39 g/mol
LogP5.40
Rot. Bonds5

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

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750772) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750772
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(C(F)(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C21H18F6N4O/c1-10(12-4-3-5-13(17(12)22)18(23)24)28-19-14-9-31(20(6-7-20)21(25,26)27)16(32)8-15(14)29-11(2)30-19/h3-5,8-10,18H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1
InChIKeyQBSMNOSDQQLYHO-SNVBAGLBSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[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]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one (CID 138750772) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(C(F)(F)F)CC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QBSMNOSDQQLYHO-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H18F6N4O/c1-10(12-4-3-5-13(17(12)22)18(23)24)28-19-14-9-31(20(6-7-20)21(25,26)27)16(32)8-15(14)29-11(2)30-19/h3-5,8-10,18H,6-7H2,1-2H3,(H,28,29,30)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 456.39 g/mol, XLogP of 5.40, 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]-2-methyl-6-[1-(trifluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).