3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C31H33F3N4O2 — CID 146869963

IUPAC3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
SMILESCn1cc(C2CCN(C(=O)CC3CCCCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C31H33F3N4O2/c1-37-19-25(22-10-12-38(13-11-22)27(40)15-20-6-3-2-4-7-20)28-29(31(32,33)34)24(18-36-30(28)37)16-26(39)23-9-5-8-21(14-23)17-35/h5,8-9,14,18-20,22H,2-4,6-7,10-13,15-16H2,1H3
InChIKeySNSXRSMOWWOEAZ-UHFFFAOYSA-N
MW550.63 g/mol
LogP6.57
Rot. Bonds6

About 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 146869963) has the molecular formula C31H33F3N4O2 and a molecular weight of 550.63 g/mol. Its IUPAC name is 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
PubChem CID146869963
Molecular FormulaC31H33F3N4O2
Molecular Weight550.63 g/mol
Exact Mass550.26
IUPAC Name3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
SMILESCn1cc(C2CCN(C(=O)CC3CCCCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C31H33F3N4O2/c1-37-19-25(22-10-12-38(13-11-22)27(40)15-20-6-3-2-4-7-20)28-29(31(32,33)34)24(18-36-30(28)37)16-26(39)23-9-5-8-21(14-23)17-35/h5,8-9,14,18-20,22H,2-4,6-7,10-13,15-16H2,1H3
InChIKeySNSXRSMOWWOEAZ-UHFFFAOYSA-N
XLogP6.57
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]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

3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977746
4-(6-(4-(4-Methylpiperazine-1-carbonyl)phenyl)imidazo[1,2-a]pyridin-3-yl)benzonitrile
CID 89825760
3-Cyano-N-(3-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118865568
3-cyano-N-(3-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118865570
US9670201, 33 3-cyano-N-(3-(1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl)-1,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977582
US9670201, 23 3-cyano-N-(3-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977665
US9670201, 109 3-cyano-N-(1,4-dimethyl-3-(1-(3-methylbutanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977850
3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 138654637
US9670201, 29 (S)-3-cyano-N-(1-methyl-3-(1-(tetrahydrothiophene-2-carbonyl)piperidin-4-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977809
3-cyano-N-[3-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145981969
N-[3-(1-acetylpiperidin-4-yl)-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide
CID 145983415
3-cyano-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 145985841

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?
The IUPAC name of 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 146869963) is 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.
What is the SMILES notation for 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?
The canonical SMILES for 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is Cn1cc(C2CCN(C(=O)CC3CCCCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21.
What is the InChIKey of 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?
The InChIKey is SNSXRSMOWWOEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O2/c1-37-19-25(22-10-12-38(13-11-22)27(40)15-20-6-3-2-4-7-20)28-29(31(32,33)34)24(18-36-30(28)37)16-26(39)23-9-5-8-21(14-23)17-35/h5,8-9,14,18-20,22H,2-4,6-7,10-13,15-16H2,1H3.
What are the key properties of 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?
3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 550.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[1-(2-cyclohexylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 146869963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).