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

C22H21F5N4O — CID 138750567

IUPAC6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(CC(F)(F)F)c2)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H21F5N4O/c1-12(15-5-3-4-14(8-15)10-22(25,26)27)28-19-16-11-31(21(6-7-21)20(23)24)18(32)9-17(16)29-13(2)30-19/h3-5,8-9,11-12,20H,6-7,10H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyVCWJYVQKGYNRFK-GFCCVEGCSA-N
MW452.43 g/mol
LogP5.13
Rot. Bonds6

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

6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750567) has the molecular formula C22H21F5N4O and a molecular weight of 452.43 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750567
Molecular FormulaC22H21F5N4O
Molecular Weight452.43 g/mol
Exact Mass452.16
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(CC(F)(F)F)c2)c2cn(C3(C(F)F)CC3)c(=O)cc2n1
InChIInChI=1S/C22H21F5N4O/c1-12(15-5-3-4-14(8-15)10-22(25,26)27)28-19-16-11-31(21(6-7-21)20(23)24)18(32)9-17(16)29-13(2)30-19/h3-5,8-9,11-12,20H,6-7,10H2,1-2H3,(H,28,29,30)/t12-/m1/s1
InChIKeyVCWJYVQKGYNRFK-GFCCVEGCSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]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 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750567) is 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(CC(F)(F)F)c2)c2cn(C3(C(F)F)CC3)c(=O)cc2n1.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is VCWJYVQKGYNRFK-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F5N4O/c1-12(15-5-3-4-14(8-15)10-22(25,26)27)28-19-16-11-31(21(6-7-21)20(23)24)18(32)9-17(16)29-13(2)30-19/h3-5,8-9,11-12,20H,6-7,10H2,1-2H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 452.43 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-2-methyl-4-[[(1R)-1-[3-(2,2,2-trifluoroethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).