8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one

C27H26F4N6O2 — CID 170711524

IUPAC8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(C(F)(F)F)cc3F)nc(N3C[C@H](c4cnn(C)c4)OC4(CCC4)C3)cc2c(=O)n1C
InChIInChI=1S/C27H26F4N6O2/c1-15-33-24-19(25(38)36(15)3)10-22(34-23(24)18-6-5-17(9-20(18)28)27(29,30)31)37-13-21(16-11-32-35(2)12-16)39-26(14-37)7-4-8-26/h5-6,9-12,21H,4,7-8,13-14H2,1-3H3/t21-/m1/s1
InChIKeyFHOSECXRTLTOGP-OAQYLSRUSA-N
MW542.54 g/mol
LogP4.70
Rot. Bonds3

About 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one

8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170711524) has the molecular formula C27H26F4N6O2 and a molecular weight of 542.54 g/mol. Its IUPAC name is 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID170711524
Molecular FormulaC27H26F4N6O2
Molecular Weight542.54 g/mol
Exact Mass542.21
IUPAC Name8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(C(F)(F)F)cc3F)nc(N3C[C@H](c4cnn(C)c4)OC4(CCC4)C3)cc2c(=O)n1C
InChIInChI=1S/C27H26F4N6O2/c1-15-33-24-19(25(38)36(15)3)10-22(34-23(24)18-6-5-17(9-20(18)28)27(29,30)31)37-13-21(16-11-32-35(2)12-16)39-26(14-37)7-4-8-26/h5-6,9-12,21H,4,7-8,13-14H2,1-3H3/t21-/m1/s1
InChIKeyFHOSECXRTLTOGP-OAQYLSRUSA-N
XLogP4.70
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 172612068
8-(4-chloro-2-fluorophenyl)-6-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyl-morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612124
2-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methyl-5-morpholin-4-ylbenzamide
CID 58336573
1-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)pyridin-3-yl]pyrazole-4-carboxamide
CID 72700562
5-methyl-N-[6-(4-morpholin-4-ylcyclohexen-1-yl)-5-(trifluoromethyl)pyridin-3-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxamide
CID 89735291
N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)pyridin-3-yl]-5-(trifluoromethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxamide
CID 89749167
N-[6-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexen-1-yl]-5-methylpyridin-3-yl]-5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxamide
CID 89749265
5-methyl-N-[5-methyl-6-[1-(2-methyloxolan-3-yl)-3,6-dihydro-2H-pyridin-4-yl]pyridin-3-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxamide
CID 89749312
5-methyl-N-[5-methyl-6-[1-(morpholine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]pyridin-3-yl]-1-[5-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxamide
CID 89749371
5-methyl-N-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)pyridin-3-yl]-1-[6-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridin-2-yl]pyrazole-4-carboxamide
CID 89749410
[3-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yloxy)-4,4-difluoropiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90298386
[2-[[[5-(Difluoromethyl)-2-pyridinyl]-methylamino]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 140288506

Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one (CID 170711524) is 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(C(F)(F)F)cc3F)nc(N3C[C@H](c4cnn(C)c4)OC4(CCC4)C3)cc2c(=O)n1C.
What is the InChIKey of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FHOSECXRTLTOGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26F4N6O2/c1-15-33-24-19(25(38)36(15)3)10-22(34-23(24)18-6-5-17(9-20(18)28)27(29,30)31)37-13-21(16-11-32-35(2)12-16)39-26(14-37)7-4-8-26/h5-6,9-12,21H,4,7-8,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one?
8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 542.54 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethyl-6-[(6S)-6-(1-methylpyrazol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).