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

C29H33N5O2 — CID 138654637

IUPAC3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCCC3)CC1)cn2C
InChIInChI=1S/C29H33N5O2/c1-19-25(32-28(35)23-10-6-7-20(15-23)16-30)17-31-27-26(19)24(18-33(27)2)21-11-13-34(14-12-21)29(36)22-8-4-3-5-9-22/h6-7,10,15,17-18,21-22H,3-5,8-9,11-14H2,1-2H3,(H,32,35)
InChIKeyDFERFYXTWAORIX-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.29
Rot. Bonds4

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

3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 138654637) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID138654637
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CCCCC3)CC1)cn2C
InChIInChI=1S/C29H33N5O2/c1-19-25(32-28(35)23-10-6-7-20(15-23)16-30)17-31-27-26(19)24(18-33(27)2)21-11-13-34(14-12-21)29(36)22-8-4-3-5-9-22/h6-7,10,15,17-18,21-22H,3-5,8-9,11-14H2,1-2H3,(H,32,35)
InChIKeyDFERFYXTWAORIX-UHFFFAOYSA-N
XLogP5.29
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 138654637) is 3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[3-[1-(cyclohexanecarbonyl)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)C3CCCCC3)CC1)cn2C.
What is the InChIKey of 3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is DFERFYXTWAORIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-19-25(32-28(35)23-10-6-7-20(15-23)16-30)17-31-27-26(19)24(18-33(27)2)21-11-13-34(14-12-21)29(36)22-8-4-3-5-9-22/h6-7,10,15,17-18,21-22H,3-5,8-9,11-14H2,1-2H3,(H,32,35).
What are the key properties of 3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 483.62 g/mol, XLogP of 5.29, 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-(cyclohexanecarbonyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 138654637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).