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

C21H13F3N6S — CID 44589202

IUPAC4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6S/c22-21(23,24)15-11-13(12-25)1-2-18(15)29-8-4-14-17(3-6-26-19(14)29)30-9-5-16(28-30)20-27-7-10-31-20/h1-3,5-7,9-11H,4,8H2
InChIKeyPPDRFHHQBGCYNZ-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.98
Rot. Bonds3

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

4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 44589202) has the molecular formula C21H13F3N6S and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID44589202
Molecular FormulaC21H13F3N6S
Molecular Weight438.44 g/mol
Exact Mass438.09
IUPAC Name4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6S/c22-21(23,24)15-11-13(12-25)1-2-18(15)29-8-4-14-17(3-6-26-19(14)29)30-9-5-16(28-30)20-27-7-10-31-20/h1-3,5-7,9-11H,4,8H2
InChIKeyPPDRFHHQBGCYNZ-UHFFFAOYSA-N
XLogP4.98
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 44589202) is 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is PPDRFHHQBGCYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6S/c22-21(23,24)15-11-13(12-25)1-2-18(15)29-8-4-14-17(3-6-26-19(14)29)30-9-5-16(28-30)20-27-7-10-31-20/h1-3,5-7,9-11H,4,8H2.
What are the key properties of 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 438.44 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 44589202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).