3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one

C18H14F3N3O — CID 169259170

IUPAC3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one
SMILESCC(F)(F)c1ccc(-c2cnc(F)c3c(=O)n(C4CC4)cnc23)cc1
InChIInChI=1S/C18H14F3N3O/c1-18(20,21)11-4-2-10(3-5-11)13-8-22-16(19)14-15(13)23-9-24(17(14)25)12-6-7-12/h2-5,8-9,12H,6-7H2,1H3
InChIKeyRBRTYGHXSCUEBC-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.04
Rot. Bonds3

About 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one

3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one (PubChem CID 169259170) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one
PubChem CID169259170
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one
SMILESCC(F)(F)c1ccc(-c2cnc(F)c3c(=O)n(C4CC4)cnc23)cc1
InChIInChI=1S/C18H14F3N3O/c1-18(20,21)11-4-2-10(3-5-11)13-8-22-16(19)14-15(13)23-9-24(17(14)25)12-6-7-12/h2-5,8-9,12H,6-7H2,1H3
InChIKeyRBRTYGHXSCUEBC-UHFFFAOYSA-N
XLogP4.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-5-fluoro-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 169259165
3-methyl-5-[(3-methyl-2-oxopiperidin-4-yl)amino]-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 169259193
4-[5-(7-cyclopropylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide
CID 91801272
3-(3-hydroxycyclopentyl)-8-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 166803697
3-cyclopropyl-6-[2-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one
CID 134810797
3-cyclopropylpyrido[3,4-d]pyrimidin-4-one
CID 102429049
3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
CID 156891904
3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one
CID 117263512
13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160268
3-cyclopropyl-5-(6-methyl-3-pyridinyl)imidazol-4-amine
CID 104823217
3-cyclopropyl-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-one
CID 134808634
3-cyclopentyl-5,6-dimethylpyrimidin-4-one
CID 126857571

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one (CID 169259170) is 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one is CC(F)(F)c1ccc(-c2cnc(F)c3c(=O)n(C4CC4)cnc23)cc1.
What is the InChIKey of 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RBRTYGHXSCUEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-18(20,21)11-4-2-10(3-5-11)13-8-22-16(19)14-15(13)23-9-24(17(14)25)12-6-7-12/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one?
3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 345.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-[4-(1,1-difluoroethyl)phenyl]-5-fluoropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 169259170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).