4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one

C20H18F4N4O — CID 155431501

IUPAC4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(CNc2ncnc3cc(=O)n(C4(CF)CC4)cc23)c1F
InChIInChI=1S/C20H18F4N4O/c1-19(23,24)14-4-2-3-12(17(14)22)8-25-18-13-9-28(20(10-21)5-6-20)16(29)7-15(13)26-11-27-18/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,25,26,27)
InChIKeyQLWLFDNTKDOQML-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.11
Rot. Bonds6

About 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one

4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155431501) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID155431501
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(CNc2ncnc3cc(=O)n(C4(CF)CC4)cc23)c1F
InChIInChI=1S/C20H18F4N4O/c1-19(23,24)14-4-2-3-12(17(14)22)8-25-18-13-9-28(20(10-21)5-6-20)16(29)7-15(13)26-11-27-18/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,25,26,27)
InChIKeyQLWLFDNTKDOQML-UHFFFAOYSA-N
XLogP4.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

7-[1-(4-fluorophenyl)cyclopropyl]-6-imino-13-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145977761
US10829487, Example I-19
CID 138750523
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one (CID 155431501) is 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one is CC(F)(F)c1cccc(CNc2ncnc3cc(=O)n(C4(CF)CC4)cc23)c1F.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QLWLFDNTKDOQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-19(23,24)14-4-2-3-12(17(14)22)8-25-18-13-9-28(20(10-21)5-6-20)16(29)7-15(13)26-11-27-18/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,25,26,27).
What are the key properties of 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 406.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155431501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).