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

C29H29F3N4O2 — CID 146736820

IUPAC3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
SMILESCn1cc(C2CCN(C(=O)CC3CCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C29H29F3N4O2/c1-35-17-23(20-8-10-36(11-9-20)25(38)13-18-4-2-5-18)26-27(29(30,31)32)22(16-34-28(26)35)14-24(37)21-7-3-6-19(12-21)15-33/h3,6-7,12,16-18,20H,2,4-5,8-11,13-14H2,1H3
InChIKeyRJKGJNPUVZCFGD-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.79
Rot. Bonds6

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

3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 146736820) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
PubChem CID146736820
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
SMILESCn1cc(C2CCN(C(=O)CC3CCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
InChIInChI=1S/C29H29F3N4O2/c1-35-17-23(20-8-10-36(11-9-20)25(38)13-18-4-2-5-18)26-27(29(30,31)32)22(16-34-28(26)35)14-24(37)21-7-3-6-19(12-21)15-33/h3,6-7,12,16-18,20H,2,4-5,8-11,13-14H2,1H3
InChIKeyRJKGJNPUVZCFGD-UHFFFAOYSA-N
XLogP5.79
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
1-(3-Methylbenzoyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 145987373

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-(2-cyclobutylacetyl)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-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 146736820) is 3-[2-[3-[1-(2-cyclobutylacetyl)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-cyclobutylacetyl)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-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is Cn1cc(C2CCN(C(=O)CC3CCC3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21.
What is the InChIKey of 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?
The InChIKey is RJKGJNPUVZCFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-35-17-23(20-8-10-36(11-9-20)25(38)13-18-4-2-5-18)26-27(29(30,31)32)22(16-34-28(26)35)14-24(37)21-7-3-6-19(12-21)15-33/h3,6-7,12,16-18,20H,2,4-5,8-11,13-14H2,1H3.
What are the key properties of 3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?
3-[2-[3-[1-(2-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 522.57 g/mol, XLogP of 5.79, 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-cyclobutylacetyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 146736820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).