5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one

C22H20F6N4O — CID 122520238

IUPAC5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCc1ccc2c(c1)n(Cc1cc3ccncc3n1CCCC(F)(F)F)c(=O)n2CC(F)(F)F
InChIInChI=1S/C22H20F6N4O/c1-14-3-4-17-18(9-14)31(20(33)32(17)13-22(26,27)28)12-16-10-15-5-7-29-11-19(15)30(16)8-2-6-21(23,24)25/h3-5,7,9-11H,2,6,8,12-13H2,1H3
InChIKeyKJDFPFHECUQWNG-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.41
Rot. Bonds6

About 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one

5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122520238) has the molecular formula C22H20F6N4O and a molecular weight of 470.42 g/mol. Its IUPAC name is 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID122520238
Molecular FormulaC22H20F6N4O
Molecular Weight470.42 g/mol
Exact Mass470.15
IUPAC Name5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCc1ccc2c(c1)n(Cc1cc3ccncc3n1CCCC(F)(F)F)c(=O)n2CC(F)(F)F
InChIInChI=1S/C22H20F6N4O/c1-14-3-4-17-18(9-14)31(20(33)32(17)13-22(26,27)28)12-16-10-15-5-7-29-11-19(15)30(16)8-2-6-21(23,24)25/h3-5,7,9-11H,2,6,8,12-13H2,1H3
InChIKeyKJDFPFHECUQWNG-UHFFFAOYSA-N
XLogP5.41
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The IUPAC name of 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122520238) is 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one.
What is the SMILES notation for 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The canonical SMILES for 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is Cc1ccc2c(c1)n(Cc1cc3ccncc3n1CCCC(F)(F)F)c(=O)n2CC(F)(F)F.
What is the InChIKey of 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is KJDFPFHECUQWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O/c1-14-3-4-17-18(9-14)31(20(33)32(17)13-22(26,27)28)12-16-10-15-5-7-29-11-19(15)30(16)8-2-6-21(23,24)25/h3-5,7,9-11H,2,6,8,12-13H2,1H3.
What are the key properties of 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 470.42 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 122520238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).