3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile

C16H10F3N3 — CID 142408793

IUPAC3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile
SMILESCc1ccc2cc(-c3cc(C#N)ccc3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C16H10F3N3/c1-9-2-4-11-7-14(22-15(11)21-9)12-6-10(8-20)3-5-13(12)16(17,18)19/h2-7H,1H3,(H,21,22)
InChIKeyNDCXCGYFDPKYFI-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.43
Rot. Bonds1

About 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile

3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 142408793) has the molecular formula C16H10F3N3 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID142408793
Molecular FormulaC16H10F3N3
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile
SMILESCc1ccc2cc(-c3cc(C#N)ccc3C(F)(F)F)[nH]c2n1
InChIInChI=1S/C16H10F3N3/c1-9-2-4-11-7-14(22-15(11)21-9)12-6-10(8-20)3-5-13(12)16(17,18)19/h2-7H,1H3,(H,21,22)
InChIKeyNDCXCGYFDPKYFI-UHFFFAOYSA-N
XLogP4.43
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(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

Related Compounds

ethane;3-methyl-4-(trifluoromethyl)benzonitrile
CID 143320070
3-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-4-methylbenzonitrile
CID 166716771
2-methyl-6-[2-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114766779
2-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164899886
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 104769757
aluminum;4-(4-cyanophenyl)phenolate;tris(2-methyl-5-(trifluoromethyl)quinolin-8-olate)
CID 158221644
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
3-[4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133381276
2-(2-methylphenyl)-1H-indole-5-carbonitrile
CID 156814212
methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 164905851
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile (CID 142408793) is 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile is Cc1ccc2cc(-c3cc(C#N)ccc3C(F)(F)F)[nH]c2n1.
What is the InChIKey of 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is NDCXCGYFDPKYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3/c1-9-2-4-11-7-14(22-15(11)21-9)12-6-10(8-20)3-5-13(12)16(17,18)19/h2-7H,1H3,(H,21,22).
What are the key properties of 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile?
3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 301.27 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142408793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).