4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C24H23N7O — CID 118078515

IUPAC4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2nc(-n3ccnn3)ccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H23N7O/c1-17-23(21(32)16-29-12-3-2-4-13-29)24-20(9-10-22(27-24)30-14-11-26-28-30)31(17)19-7-5-18(15-25)6-8-19/h5-11,14H,2-4,12-13,16H2,1H3
InChIKeyQTNOUQUJKWQEIX-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.45
Rot. Bonds5

About 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118078515) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118078515
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2nc(-n3ccnn3)ccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H23N7O/c1-17-23(21(32)16-29-12-3-2-4-13-29)24-20(9-10-22(27-24)30-14-11-26-28-30)31(17)19-7-5-18(15-25)6-8-19/h5-11,14H,2-4,12-13,16H2,1H3
InChIKeyQTNOUQUJKWQEIX-UHFFFAOYSA-N
XLogP3.45
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118078515) is 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2nc(-n3ccnn3)ccc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is QTNOUQUJKWQEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-17-23(21(32)16-29-12-3-2-4-13-29)24-20(9-10-22(27-24)30-14-11-26-28-30)31(17)19-7-5-18(15-25)6-8-19/h5-11,14H,2-4,12-13,16H2,1H3.
What are the key properties of 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 425.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(2-piperidin-1-ylacetyl)-5-(triazol-1-yl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118078515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).