3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile

C25H22F2N6S — CID 123566489

IUPAC3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESCC(C(Cn1cncn1)c1ccc(F)cc1F)N1CCc2nc(-c3cccc(C#N)c3)sc2C1
InChIInChI=1S/C25H22F2N6S/c1-16(21(12-33-15-29-14-30-33)20-6-5-19(26)10-22(20)27)32-8-7-23-24(13-32)34-25(31-23)18-4-2-3-17(9-18)11-28/h2-6,9-10,14-16,21H,7-8,12-13H2,1H3
InChIKeyFOPAMDPQMCSVRS-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.78
Rot. Bonds6

About 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile

3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (PubChem CID 123566489) has the molecular formula C25H22F2N6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
PubChem CID123566489
Molecular FormulaC25H22F2N6S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile
SMILESCC(C(Cn1cncn1)c1ccc(F)cc1F)N1CCc2nc(-c3cccc(C#N)c3)sc2C1
InChIInChI=1S/C25H22F2N6S/c1-16(21(12-33-15-29-14-30-33)20-6-5-19(26)10-22(20)27)32-8-7-23-24(13-32)34-25(31-23)18-4-2-3-17(9-18)11-28/h2-6,9-10,14-16,21H,7-8,12-13H2,1H3
InChIKeyFOPAMDPQMCSVRS-UHFFFAOYSA-N
XLogP4.78
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile with MolForge

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Related Compounds

1-[(2R,3S)-3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methylidenepiperidine
CID 145344172
2-(2,4-difluorophenyl)-3-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123325832
(2R,3S)-3-(2,4-difluorophenyl)-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 102467920
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257
(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate
CID 90655950
2-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123796400
butane;3-(6-ethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzonitrile
CID 143291323
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
2-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine
CID 139661661
3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
CID 123260400
1-[2-(2,4-difluorophenyl)-3-(1,3-dioxan-5-ylsulfanyl)butyl]-1,2,4-triazole;ethane
CID 142163619
4-[1-[3-(2,4-difluorophenyl)-1-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]pyridine-3-carbonitrile
CID 69318435

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile (CID 123566489) is 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is CC(C(Cn1cncn1)c1ccc(F)cc1F)N1CCc2nc(-c3cccc(C#N)c3)sc2C1.
What is the InChIKey of 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
The InChIKey is FOPAMDPQMCSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6S/c1-16(21(12-33-15-29-14-30-33)20-6-5-19(26)10-22(20)27)32-8-7-23-24(13-32)34-25(31-23)18-4-2-3-17(9-18)11-28/h2-6,9-10,14-16,21H,7-8,12-13H2,1H3.
What are the key properties of 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile?
3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile has a molecular weight of 476.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 123566489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).