3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile

C21H16N6S — CID 44589204

IUPAC3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIInChI=1S/C21H16N6S/c1-14-12-15(13-22)2-3-18(14)26-9-5-16-19(4-7-23-20(16)26)27-10-6-17(25-27)21-24-8-11-28-21/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyFLMLJCQCCSHCLT-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.27
Rot. Bonds3

About 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile

3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (PubChem CID 44589204) has the molecular formula C21H16N6S and a molecular weight of 384.47 g/mol. Its IUPAC name is 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
PubChem CID44589204
Molecular FormulaC21H16N6S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Name3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIInChI=1S/C21H16N6S/c1-14-12-15(13-22)2-3-18(14)26-9-5-16-19(4-7-23-20(16)26)27-10-6-17(25-27)21-24-8-11-28-21/h2-4,6-8,10-12H,5,9H2,1H3
InChIKeyFLMLJCQCCSHCLT-UHFFFAOYSA-N
XLogP4.27
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (CID 44589204) is 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21.
What is the InChIKey of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The InChIKey is FLMLJCQCCSHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6S/c1-14-12-15(13-22)2-3-18(14)26-9-5-16-19(4-7-23-20(16)26)27-10-6-17(25-27)21-24-8-11-28-21/h2-4,6-8,10-12H,5,9H2,1H3.
What are the key properties of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile has a molecular weight of 384.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 44589204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).