4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

C21H17ClF3N5O — CID 122520265

IUPAC4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccccc32)cc2nc(Cl)ccc21
InChIInChI=1S/C21H17ClF3N5O/c22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-26)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(23,24)25/h1-2,5-8,11H,3-4,10,12-13H2
InChIKeyDVVXUVUMODCMMM-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.72
Rot. Bonds6

About 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (PubChem CID 122520265) has the molecular formula C21H17ClF3N5O and a molecular weight of 447.85 g/mol. Its IUPAC name is 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
PubChem CID122520265
Molecular FormulaC21H17ClF3N5O
Molecular Weight447.85 g/mol
Exact Mass447.11
IUPAC Name4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccccc32)cc2nc(Cl)ccc21
InChIInChI=1S/C21H17ClF3N5O/c22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-26)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(23,24)25/h1-2,5-8,11H,3-4,10,12-13H2
InChIKeyDVVXUVUMODCMMM-UHFFFAOYSA-N
XLogP4.72
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (CID 122520265) is 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccccc32)cc2nc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The InChIKey is DVVXUVUMODCMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O/c22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-26)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(23,24)25/h1-2,5-8,11H,3-4,10,12-13H2.
What are the key properties of 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile has a molecular weight of 447.85 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 122520265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).