3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile

C22H21N7O — CID 11350078

IUPAC3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C)CC2
InChIInChI=1S/C22H21N7O/c1-14-11-16(13-23)3-4-18(14)27-8-5-17-19(12-15(2)25-21(17)27)29-9-6-20(26-29)28-10-7-24-22(28)30/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,24,30)
InChIKeyXXPAAMLRLMOPBB-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.98
Rot. Bonds3

About 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile

3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (PubChem CID 11350078) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
PubChem CID11350078
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C)CC2
InChIInChI=1S/C22H21N7O/c1-14-11-16(13-23)3-4-18(14)27-8-5-17-19(12-15(2)25-21(17)27)29-9-6-20(26-29)28-10-7-24-22(28)30/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,24,30)
InChIKeyXXPAAMLRLMOPBB-UHFFFAOYSA-N
XLogP2.98
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile (CID 11350078) is 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C)CC2.
What is the InChIKey of 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The InChIKey is XXPAAMLRLMOPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-14-11-16(13-23)3-4-18(14)27-8-5-17-19(12-15(2)25-21(17)27)29-9-6-20(26-29)28-10-7-24-22(28)30/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,24,30).
What are the key properties of 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile has a molecular weight of 399.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 11350078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).