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

C22H20F4N4O2 — CID 170064964

IUPAC4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-6-[(4R)-4-fluoro-2-bicyclo[3.1.1]heptanyl]pyrido[4,3-d]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(ONc2ncnc3cc(=O)n(C4C[C@@H](F)C5CC4C5)cc23)c1F
InChIInChI=1S/C22H20F4N4O2/c1-22(25,26)14-3-2-4-18(20(14)24)32-29-21-13-9-30(19(31)8-16(13)27-10-28-21)17-7-15(23)11-5-12(17)6-11/h2-4,8-12,15,17H,5-7H2,1H3,(H,27,28,29)/t11?,12?,15-,17?/m1/s1
InChIKeyCUCISHLVHFHKDZ-ZOQGINPYSA-N
MW448.42 g/mol
LogP4.76
Rot. Bonds5

About 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

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 (PubChem CID 170064964) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-6-[(4R)-4-fluoro-2-bicyclo[3.1.1]heptanyl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID170064964
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-6-[(4R)-4-fluoro-2-bicyclo[3.1.1]heptanyl]pyrido[4,3-d]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(ONc2ncnc3cc(=O)n(C4C[C@@H](F)C5CC4C5)cc23)c1F
InChIInChI=1S/C22H20F4N4O2/c1-22(25,26)14-3-2-4-18(20(14)24)32-29-21-13-9-30(19(31)8-16(13)27-10-28-21)17-7-15(23)11-5-12(17)6-11/h2-4,8-12,15,17H,5-7H2,1H3,(H,27,28,29)/t11?,12?,15-,17?/m1/s1
InChIKeyCUCISHLVHFHKDZ-ZOQGINPYSA-N
XLogP4.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 165386640
4-[[3-(1,1-difluoroethyl)-2-fluorophenoxy]amino]-8-fluoro-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 170064968
4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165386721
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
CID 155479410
4-[(1,1-difluoro-2,3-dihydroinden-4-yl)methylamino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 155743718
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
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
2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165398624
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)c1cccc(ONc2ncnc3cc(=O)n(C4C[C@@H](F)C5CC4C5)cc23)c1F.
What is the InChIKey of 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?
The InChIKey is CUCISHLVHFHKDZ-ZOQGINPYSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c1-22(25,26)14-3-2-4-18(20(14)24)32-29-21-13-9-30(19(31)8-16(13)27-10-28-21)17-7-15(23)11-5-12(17)6-11/h2-4,8-12,15,17H,5-7H2,1H3,(H,27,28,29)/t11?,12?,15-,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.42 g/mol, XLogP of 4.76, 5 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]-6-[(4R)-4-fluoro-2-bicyclo[3.1.1]heptanyl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170064964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).