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

C27H31N5O3 — CID 118977846

IUPAC3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N
InChIInChI=1S/C27H31N5O3/c1-16(2)27(34)32-10-8-18(9-11-32)21-15-31(4)25-24(21)17(3)22(14-29-25)30-26(33)19-6-7-23(35-5)20(12-19)13-28/h6-7,12,14-16,18H,8-11H2,1-5H3,(H,30,33)
InChIKeyOMZHRCPRWLIZMD-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.38
Rot. Bonds5

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

3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (PubChem CID 118977846) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
PubChem CID118977846
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N
InChIInChI=1S/C27H31N5O3/c1-16(2)27(34)32-10-8-18(9-11-32)21-15-31(4)25-24(21)17(3)22(14-29-25)30-26(33)19-6-7-23(35-5)20(12-19)13-28/h6-7,12,14-16,18H,8-11H2,1-5H3,(H,30,33)
InChIKeyOMZHRCPRWLIZMD-UHFFFAOYSA-N
XLogP4.38
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (CID 118977846) is 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The canonical SMILES for 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N.
What is the InChIKey of 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
The InChIKey is OMZHRCPRWLIZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-16(2)27(34)32-10-8-18(9-11-32)21-15-31(4)25-24(21)17(3)22(14-29-25)30-26(33)19-6-7-23(35-5)20(12-19)13-28/h6-7,12,14-16,18H,8-11H2,1-5H3,(H,30,33).
What are the key properties of 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?
3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide has a molecular weight of 473.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1,4-dimethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 118977846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).