2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one

C22H18F2N4OS — CID 123362323

IUPAC2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1sc(-c2cccnc2)nc1N1CCC2N=C(c3c(F)cccc3F)CC2C1=O
InChIInChI=1S/C22H18F2N4OS/c1-12-20(27-21(30-12)13-4-3-8-25-11-13)28-9-7-17-14(22(28)29)10-18(26-17)19-15(23)5-2-6-16(19)24/h2-6,8,11,14,17H,7,9-10H2,1H3
InChIKeyGICGVJGRZRFOON-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.41
Rot. Bonds3

About 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one

2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 123362323) has the molecular formula C22H18F2N4OS and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID123362323
Molecular FormulaC22H18F2N4OS
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one
SMILESCc1sc(-c2cccnc2)nc1N1CCC2N=C(c3c(F)cccc3F)CC2C1=O
InChIInChI=1S/C22H18F2N4OS/c1-12-20(27-21(30-12)13-4-3-8-25-11-13)28-9-7-17-14(22(28)29)10-18(26-17)19-15(23)5-2-6-16(19)24/h2-6,8,11,14,17H,7,9-10H2,1H3
InChIKeyGICGVJGRZRFOON-UHFFFAOYSA-N
XLogP4.41
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

4-[2-(2,6-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-5-methyl-2-pyridin-3-yl-1,3-thiazole
CID 123825152
tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 121369152
tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 121369165
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methanone
CID 46971567
4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909662
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole
CID 163720546
1-(4-methylphenyl)-3-[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidin-2-one
CID 133353995
4-cyclopropyl-5-methylsulfinyl-2-pyridin-3-yl-1,3-thiazole
CID 123874586
5-(azetidin-3-yl)-4-methyl-2-pyridin-3-yl-1,3-thiazole
CID 116885014
tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 121369169
1-methyl-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)imidazolidin-4-one
CID 119033028
1-formyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)azetidine-2-carboxamide
CID 126635303

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one (CID 123362323) is 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one is Cc1sc(-c2cccnc2)nc1N1CCC2N=C(c3c(F)cccc3F)CC2C1=O.
What is the InChIKey of 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is GICGVJGRZRFOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS/c1-12-20(27-21(30-12)13-4-3-8-25-11-13)28-9-7-17-14(22(28)29)10-18(26-17)19-15(23)5-2-6-16(19)24/h2-6,8,11,14,17H,7,9-10H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one?
2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 424.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 123362323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).