3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide

C27H31N5O2 — CID 118977850

IUPAC3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC(C)C)CC1)cn2C
InChIInChI=1S/C27H31N5O2/c1-17(2)12-24(33)32-10-8-20(9-11-32)22-16-31(4)26-25(22)18(3)23(15-29-26)30-27(34)21-7-5-6-19(13-21)14-28/h5-7,13,15-17,20H,8-12H2,1-4H3,(H,30,34)
InChIKeyCDQNMWHVFVSWID-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.76
Rot. Bonds5

About 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977850) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118977850
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC(C)C)CC1)cn2C
InChIInChI=1S/C27H31N5O2/c1-17(2)12-24(33)32-10-8-20(9-11-32)22-16-31(4)26-25(22)18(3)23(15-29-26)30-27(34)21-7-5-6-19(13-21)14-28/h5-7,13,15-17,20H,8-12H2,1-4H3,(H,30,34)
InChIKeyCDQNMWHVFVSWID-UHFFFAOYSA-N
XLogP4.76
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977850) is 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide is Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC(C)C)CC1)cn2C.
What is the InChIKey of 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is CDQNMWHVFVSWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-17(2)12-24(33)32-10-8-20(9-11-32)22-16-31(4)26-25(22)18(3)23(15-29-26)30-27(34)21-7-5-6-19(13-21)14-28/h5-7,13,15-17,20H,8-12H2,1-4H3,(H,30,34).
What are the key properties of 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1,4-dimethyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118977850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).