1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one

C26H23F5N6O — CID 176632997

IUPAC1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
SMILESCc1nc2n3c(c(-c4ccc(=O)n(CC(F)F)c4)cc-2/c(=N/C(C)c2cccc(C(F)(F)F)c2)n1)NCC3
InChIInChI=1S/C26H23F5N6O/c1-14(16-4-3-5-18(10-16)26(29,30)31)33-23-20-11-19(17-6-7-22(38)36(12-17)13-21(27)28)24-32-8-9-37(24)25(20)35-15(2)34-23/h3-7,10-12,14,21,32H,8-9,13H2,1-2H3/b33-23-
InChIKeyDBICTXXKYHOFOP-SNCSUOKWSA-N
MW530.50 g/mol
LogP4.89
Rot. Bonds5

About 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one

1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one (PubChem CID 176632997) has the molecular formula C26H23F5N6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
PubChem CID176632997
Molecular FormulaC26H23F5N6O
Molecular Weight530.50 g/mol
Exact Mass530.19
IUPAC Name1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one
SMILESCc1nc2n3c(c(-c4ccc(=O)n(CC(F)F)c4)cc-2/c(=N/C(C)c2cccc(C(F)(F)F)c2)n1)NCC3
InChIInChI=1S/C26H23F5N6O/c1-14(16-4-3-5-18(10-16)26(29,30)31)33-23-20-11-19(17-6-7-22(38)36(12-17)13-21(27)28)24-32-8-9-37(24)25(20)35-15(2)34-23/h3-7,10-12,14,21,32H,8-9,13H2,1-2H3/b33-23-
InChIKeyDBICTXXKYHOFOP-SNCSUOKWSA-N
XLogP4.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one with MolForge

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Related Compounds

5-[10-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-propan-2-ylpyridin-2-one
CID 176633063
5-[12-chloro-10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-1-methylpyridin-2-one
CID 176632947
5-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-4-methyl-1,3,5,11-tetrazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,7,9-tetraen-9-yl]-1-methylpyridin-2-one
CID 176632922
3-[4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
CID 176632974
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-12-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-10-imine
CID 176633028
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 72698972
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 56760665
1-hydroxy-7-(4-methylimidazol-1-yl)-2-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 123296008
7-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 18084276
1-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole
CID 141400158

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one?
The IUPAC name of 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one (CID 176632997) is 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one is Cc1nc2n3c(c(-c4ccc(=O)n(CC(F)F)c4)cc-2/c(=N/C(C)c2cccc(C(F)(F)F)c2)n1)NCC3.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one?
The InChIKey is DBICTXXKYHOFOP-SNCSUOKWSA-N. The full InChI is InChI=1S/C26H23F5N6O/c1-14(16-4-3-5-18(10-16)26(29,30)31)33-23-20-11-19(17-6-7-22(38)36(12-17)13-21(27)28)24-32-8-9-37(24)25(20)35-15(2)34-23/h3-7,10-12,14,21,32H,8-9,13H2,1-2H3/b33-23-.
What are the key properties of 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one?
1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one has a molecular weight of 530.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-[12-methyl-10-[1-[3-(trifluoromethyl)phenyl]ethylimino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]pyridin-2-one is sourced from PubChem (CID 176632997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).