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

C28H31N5O2 — CID 118865568

IUPAC3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIInChI=1S/C28H31N5O2/c1-18-24(31-27(34)22-9-5-6-19(14-22)15-29)16-30-26-25(18)23(17-32(26)2)20-10-12-33(13-11-20)28(35)21-7-3-4-8-21/h5-6,9,14,16-17,20-21H,3-4,7-8,10-13H2,1-2H3,(H,31,34)
InChIKeyRMNDQPLEKNTPNK-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.90
Rot. Bonds4

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

3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118865568) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118865568
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C
InChIInChI=1S/C28H31N5O2/c1-18-24(31-27(34)22-9-5-6-19(14-22)15-29)16-30-26-25(18)23(17-32(26)2)20-10-12-33(13-11-20)28(35)21-7-3-4-8-21/h5-6,9,14,16-17,20-21H,3-4,7-8,10-13H2,1-2H3,(H,31,34)
InChIKeyRMNDQPLEKNTPNK-UHFFFAOYSA-N
XLogP4.90
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[3-[1-(2-cyclobutylacetyl)-2,2-dimethylpiperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977768
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-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118981760
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-[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-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide
CID 163843363
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide
CID 118977701
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
4-cyano-N-[7-[1-(cyclopentanecarbonyl)piperidin-4-yl]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]pyridine-2-carboxamide
CID 118865601
5-[2-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-(hydroxymethyl)benzonitrile;3-[2-[3-[1-[(2S)-2,3-dimethylbutanoyl]piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-4-methoxy-1-methylpyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile;3-[2-[4-methoxy-1-methyl-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
CID 158396981

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118865568) is 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide is Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCC3)CC1)cn2C.
What is the InChIKey of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is RMNDQPLEKNTPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-18-24(31-27(34)22-9-5-6-19(14-22)15-29)16-30-26-25(18)23(17-32(26)2)20-10-12-33(13-11-20)28(35)21-7-3-4-8-21/h5-6,9,14,16-17,20-21H,3-4,7-8,10-13H2,1-2H3,(H,31,34).
What are the key properties of 3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 469.59 g/mol, XLogP of 4.90, 4 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-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118865568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).