4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

C20H17F5N4O2 — CID 170064968

IUPAC4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NOc2cccc(C(C)(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C20H17F5N4O2/c1-10-26-16-11(8-29(18(30)15(16)23)20(9-21)6-7-20)17(27-10)28-31-13-5-3-4-12(14(13)22)19(2,24)25/h3-5,8H,6-7,9H2,1-2H3,(H,26,27,28)
InChIKeyULVJYTPKNTYREW-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.35
Rot. Bonds6

About 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 170064968) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID170064968
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NOc2cccc(C(C)(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(F)c2n1
InChIInChI=1S/C20H17F5N4O2/c1-10-26-16-11(8-29(18(30)15(16)23)20(9-21)6-7-20)17(27-10)28-31-13-5-3-4-12(14(13)22)19(2,24)25/h3-5,8H,6-7,9H2,1-2H3,(H,26,27,28)
InChIKeyULVJYTPKNTYREW-UHFFFAOYSA-N
XLogP4.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750828
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-one
CID 167513935
4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 155431501
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 138750782
8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 175574590
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-8-[(3R)-3-methylmorpholin-4-yl]pyrido[4,3-d]pyrimidin-7-one
CID 167513927
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methyl-7-methylidenepyrido[4,3-d]pyrimidin-4-amine
CID 170063724
4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-6-[(4R)-4-fluoro-2-bicyclo[3.1.1]heptanyl]pyrido[4,3-d]pyrimidin-7-one
CID 170064964
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428447
3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluoro-N-[8-fluoro-6-[(2S)-4-fluoro-2-bicyclo[2.1.1]hexanyl]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-4-yl]benzamide
CID 170065069
8-bromo-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[3-(trifluoromethyl)oxolan-3-yl]pyrido[4,3-d]pyrimidin-7-one
CID 163365684
8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
CID 164555148

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 170064968) is 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(NOc2cccc(C(C)(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(F)c2n1.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is ULVJYTPKNTYREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c1-10-26-16-11(8-29(18(30)15(16)23)20(9-21)6-7-20)17(27-10)28-31-13-5-3-4-12(14(13)22)19(2,24)25/h3-5,8H,6-7,9H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 440.37 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170064968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).