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

C22H18F3N7O — CID 11201828

IUPAC4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H18F3N7O/c1-13-10-18(32-8-5-19(29-32)31-9-6-27-21(31)33)15-4-7-30(20(15)28-13)17-3-2-14(12-26)11-16(17)22(23,24)25/h2-3,5,8,10-11H,4,6-7,9H2,1H3,(H,27,33)
InChIKeyXPFMBALMCILRQA-UHFFFAOYSA-N
MW453.43 g/mol
LogP3.69
Rot. Bonds3

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

4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 11201828) has the molecular formula C22H18F3N7O and a molecular weight of 453.43 g/mol. Its IUPAC name is 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID11201828
Molecular FormulaC22H18F3N7O
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2
InChIInChI=1S/C22H18F3N7O/c1-13-10-18(32-8-5-19(29-32)31-9-6-27-21(31)33)15-4-7-30(20(15)28-13)17-3-2-14(12-26)11-16(17)22(23,24)25/h2-3,5,8,10-11H,4,6-7,9H2,1H3,(H,27,33)
InChIKeyXPFMBALMCILRQA-UHFFFAOYSA-N
XLogP3.69
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 11201828) is 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(C#N)cc1C(F)(F)F)CC2.
What is the InChIKey of 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is XPFMBALMCILRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O/c1-13-10-18(32-8-5-19(29-32)31-9-6-27-21(31)33)15-4-7-30(20(15)28-13)17-3-2-14(12-26)11-16(17)22(23,24)25/h2-3,5,8,10-11H,4,6-7,9H2,1H3,(H,27,33).
What are the key properties of 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 453.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-4-[3-(2-oxoimidazolidin-1-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11201828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).