4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C23H22F2N4O — CID 118078611

IUPAC4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22F2N4O/c1-15-21(20(30)14-28-9-3-2-4-10-28)22-19(11-17(13-27-22)23(24)25)29(15)18-7-5-16(12-26)6-8-18/h5-8,11,13,23H,2-4,9-10,14H2,1H3
InChIKeyBDNJVVLASXWEKW-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.81
Rot. Bonds5

About 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118078611) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118078611
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCCCC2)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22F2N4O/c1-15-21(20(30)14-28-9-3-2-4-10-28)22-19(11-17(13-27-22)23(24)25)29(15)18-7-5-16(12-26)6-8-18/h5-8,11,13,23H,2-4,9-10,14H2,1H3
InChIKeyBDNJVVLASXWEKW-UHFFFAOYSA-N
XLogP4.81
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118078611) is 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCCCC2)c2ncc(C(F)F)cc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is BDNJVVLASXWEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c1-15-21(20(30)14-28-9-3-2-4-10-28)22-19(11-17(13-27-22)23(24)25)29(15)18-7-5-16(12-26)6-8-18/h5-8,11,13,23H,2-4,9-10,14H2,1H3.
What are the key properties of 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118078611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).