5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile

C25H27N5 — CID 67885969

IUPAC5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile
SMILESCCc1cc(C#N)c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)n1C
InChIInChI=1S/C25H27N5/c1-6-21-13-20(14-26)24(29(21)5)19-10-8-18(9-11-19)15-30-22(7-2)28-23-16(3)12-17(4)27-25(23)30/h8-13H,6-7,15H2,1-5H3
InChIKeyDUQGXACRWFMIFK-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.10
Rot. Bonds5

About 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile

5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 67885969) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile
PubChem CID67885969
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile
SMILESCCc1cc(C#N)c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)n1C
InChIInChI=1S/C25H27N5/c1-6-21-13-20(14-26)24(29(21)5)19-10-8-18(9-11-19)15-30-22(7-2)28-23-16(3)12-17(4)27-25(23)30/h8-13H,6-7,15H2,1-5H3
InChIKeyDUQGXACRWFMIFK-UHFFFAOYSA-N
XLogP5.10
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile (CID 67885969) is 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile is CCc1cc(C#N)c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)n1C.
What is the InChIKey of 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is DUQGXACRWFMIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-6-21-13-20(14-26)24(29(21)5)19-10-8-18(9-11-19)15-30-22(7-2)28-23-16(3)12-17(4)27-25(23)30/h8-13H,6-7,15H2,1-5H3.
What are the key properties of 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile?
5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 397.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 67885969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).