3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one

C21H18ClF5N4O — CID 122522950

IUPAC3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cc(F)ccc2n1CC(F)(F)F
InChIInChI=1S/C21H18ClF5N4O/c22-19-6-5-16-15(28-19)10-14(29(16)8-2-1-7-23)11-30-18-9-13(24)3-4-17(18)31(20(30)32)12-21(25,26)27/h3-6,9-10H,1-2,7-8,11-12H2
InChIKeyPHOPXXISUJEALZ-UHFFFAOYSA-N
MW472.85 g/mol
LogP5.31
Rot. Bonds7

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

3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122522950) has the molecular formula C21H18ClF5N4O and a molecular weight of 472.85 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID122522950
Molecular FormulaC21H18ClF5N4O
Molecular Weight472.85 g/mol
Exact Mass472.11
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cc(F)ccc2n1CC(F)(F)F
InChIInChI=1S/C21H18ClF5N4O/c22-19-6-5-16-15(28-19)10-14(29(16)8-2-1-7-23)11-30-18-9-13(24)3-4-17(18)31(20(30)32)12-21(25,26)27/h3-6,9-10H,1-2,7-8,11-12H2
InChIKeyPHOPXXISUJEALZ-UHFFFAOYSA-N
XLogP5.31
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122522950) is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is O=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2cc(F)ccc2n1CC(F)(F)F.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is PHOPXXISUJEALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N4O/c22-19-6-5-16-15(28-19)10-14(29(16)8-2-1-7-23)11-30-18-9-13(24)3-4-17(18)31(20(30)32)12-21(25,26)27/h3-6,9-10H,1-2,7-8,11-12H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 472.85 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 122522950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).