4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C22H20F4N4O — CID 138751272

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CC(F)(C3)C4)c(=O)cc2n1
InChIInChI=1S/C22H20F4N4O/c1-11(13-4-3-5-14(18(13)23)19(24)25)27-20-15-7-30(22-8-21(26,9-22)10-22)17(31)6-16(15)28-12(2)29-20/h3-7,11,19H,8-10H2,1-2H3,(H,27,28,29)/t11-,21?,22?/m1/s1
InChIKeySZFSFOIJHVKHDW-VHSYZXMLSA-N
MW432.42 g/mol
LogP4.95
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751272) has the molecular formula C22H20F4N4O and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138751272
Molecular FormulaC22H20F4N4O
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CC(F)(C3)C4)c(=O)cc2n1
InChIInChI=1S/C22H20F4N4O/c1-11(13-4-3-5-14(18(13)23)19(24)25)27-20-15-7-30(22-8-21(26,9-22)10-22)17(31)6-16(15)28-12(2)29-20/h3-7,11,19H,8-10H2,1-2H3,(H,27,28,29)/t11-,21?,22?/m1/s1
InChIKeySZFSFOIJHVKHDW-VHSYZXMLSA-N
XLogP4.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750804
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(methoxymethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431479
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-one
CID 170692857
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-one
CID 175390929
6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431346
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862
6-[(3S)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 169027541
methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]-4-methylpiperidine-1-carboxylate
CID 169027511
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-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138751272) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CC(F)(C3)C4)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is SZFSFOIJHVKHDW-VHSYZXMLSA-N. The full InChI is InChI=1S/C22H20F4N4O/c1-11(13-4-3-5-14(18(13)23)19(24)25)27-20-15-7-30(22-8-21(26,9-22)10-22)17(31)6-16(15)28-12(2)29-20/h3-7,11,19H,8-10H2,1-2H3,(H,27,28,29)/t11-,21?,22?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 432.42 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).