3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide

C30H35N5O2 — CID 118977768

IUPAC3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CCC3)C(C)(C)C1)cn2C
InChIInChI=1S/C30H35N5O2/c1-19-25(33-29(37)22-10-6-9-21(13-22)16-31)17-32-28-27(19)24(18-34(28)4)23-11-12-35(30(2,3)15-23)26(36)14-20-7-5-8-20/h6,9-10,13,17-18,20,23H,5,7-8,11-12,14-15H2,1-4H3,(H,33,37)
InChIKeyPYMZRVUQXYCFIJ-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.68
Rot. Bonds5

About 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977768) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118977768
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CCC3)C(C)(C)C1)cn2C
InChIInChI=1S/C30H35N5O2/c1-19-25(33-29(37)22-10-6-9-21(13-22)16-31)17-32-28-27(19)24(18-34(28)4)23-11-12-35(30(2,3)15-23)26(36)14-20-7-5-8-20/h6,9-10,13,17-18,20,23H,5,7-8,11-12,14-15H2,1-4H3,(H,33,37)
InChIKeyPYMZRVUQXYCFIJ-UHFFFAOYSA-N
XLogP5.68
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide 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-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118865568
3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118981760
3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
CID 118977638
3-cyano-N-[1-methyl-3-[1-[(2S)-thiolane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977809
3-cyano-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977830
3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide
CID 118865544
3-cyano-N-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977639
3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 130340376
3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen
CID 145051007
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
3-cyano-N-(1-methylcyclobutyl)benzamide
CID 115766115
3-cyano-N-[2-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 111338613

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977768) is 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide is Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC3CCC3)C(C)(C)C1)cn2C.
What is the InChIKey of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is PYMZRVUQXYCFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-19-25(33-29(37)22-10-6-9-21(13-22)16-31)17-32-28-27(19)24(18-34(28)4)23-11-12-35(30(2,3)15-23)26(36)14-20-7-5-8-20/h6,9-10,13,17-18,20,23H,5,7-8,11-12,14-15H2,1-4H3,(H,33,37).
What are the key properties of 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118977768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).