4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C25H26F4N4O — CID 138750786

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(F)(CC3)CC4)c(=O)cc2n1
InChIInChI=1S/C25H26F4N4O/c1-14(16-4-3-5-17(21(16)26)22(27)28)30-23-18-13-33(20(34)12-19(18)31-15(2)32-23)25-9-6-24(29,7-10-25)8-11-25/h3-5,12-14,22H,6-11H2,1-2H3,(H,30,31,32)/t14-,24?,25?/m1/s1
InChIKeyIGPJSZXNUNGNKF-PAYKONRZSA-N
MW474.50 g/mol
LogP6.12
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750786) has the molecular formula C25H26F4N4O and a molecular weight of 474.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750786
Molecular FormulaC25H26F4N4O
Molecular Weight474.50 g/mol
Exact Mass474.20
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(F)(CC3)CC4)c(=O)cc2n1
InChIInChI=1S/C25H26F4N4O/c1-14(16-4-3-5-17(21(16)26)22(27)28)30-23-18-13-33(20(34)12-19(18)31-15(2)32-23)25-9-6-24(29,7-10-25)8-11-25/h3-5,12-14,22H,6-11H2,1-2H3,(H,30,31,32)/t14-,24?,25?/m1/s1
InChIKeyIGPJSZXNUNGNKF-PAYKONRZSA-N
XLogP6.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

US10829487, Example I-130
CID 138751034
7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-12-(trifluoromethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145965189
N-(2-adamantyl)-7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145971309
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-36
CID 138750559
US10829487, Example I-97
CID 138750561
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750786) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C34CCC(F)(CC3)CC4)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is IGPJSZXNUNGNKF-PAYKONRZSA-N. The full InChI is InChI=1S/C25H26F4N4O/c1-14(16-4-3-5-17(21(16)26)22(27)28)30-23-18-13-33(20(34)12-19(18)31-15(2)32-23)25-9-6-24(29,7-10-25)8-11-25/h3-5,12-14,22H,6-11H2,1-2H3,(H,30,31,32)/t14-,24?,25?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 474.50 g/mol, XLogP of 6.12, 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-(4-fluoro-1-bicyclo[2.2.2]octanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).