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

C21H19ClF4N4O — CID 122520259

IUPAC1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2ccccc2n1CC(F)(F)F
InChIInChI=1S/C21H19ClF4N4O/c22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-23)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(24,25)26/h1-2,5-8,11H,3-4,9-10,12-13H2
InChIKeyIMSXWDOPDXUFEY-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.17
Rot. Bonds7

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

1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122520259) has the molecular formula C21H19ClF4N4O and a molecular weight of 454.86 g/mol. Its IUPAC name is 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID122520259
Molecular FormulaC21H19ClF4N4O
Molecular Weight454.86 g/mol
Exact Mass454.12
IUPAC Name1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESO=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2ccccc2n1CC(F)(F)F
InChIInChI=1S/C21H19ClF4N4O/c22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-23)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(24,25)26/h1-2,5-8,11H,3-4,9-10,12-13H2
InChIKeyIMSXWDOPDXUFEY-UHFFFAOYSA-N
XLogP5.17
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The IUPAC name of 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122520259) is 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The canonical SMILES for 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is O=c1n(Cc2cc3nc(Cl)ccc3n2CCCCF)c2ccccc2n1CC(F)(F)F.
What is the InChIKey of 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is IMSXWDOPDXUFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O/c22-19-8-7-16-15(27-19)11-14(28(16)10-4-3-9-23)12-29-17-5-1-2-6-18(17)30(20(29)31)13-21(24,25)26/h1-2,5-8,11H,3-4,9-10,12-13H2.
What are the key properties of 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?
1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 454.86 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 122520259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).