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

C22H21ClF4N4O — CID 122520260

IUPAC3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCc1ccc2c(c1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2CC(F)(F)F
InChIInChI=1S/C22H21ClF4N4O/c1-14-4-5-18-19(10-14)30(21(32)31(18)13-22(25,26)27)12-15-11-16-17(6-7-20(23)28-16)29(15)9-3-2-8-24/h4-7,10-11H,2-3,8-9,12-13H2,1H3
InChIKeyRZRUUKLHRHYWBS-UHFFFAOYSA-N
MW468.88 g/mol
LogP5.47
Rot. Bonds7

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

3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122520260) has the molecular formula C22H21ClF4N4O and a molecular weight of 468.88 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-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-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
PubChem CID122520260
Molecular FormulaC22H21ClF4N4O
Molecular Weight468.88 g/mol
Exact Mass468.13
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one
SMILESCc1ccc2c(c1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2CC(F)(F)F
InChIInChI=1S/C22H21ClF4N4O/c1-14-4-5-18-19(10-14)30(21(32)31(18)13-22(25,26)27)12-15-11-16-17(6-7-20(23)28-16)29(15)9-3-2-8-24/h4-7,10-11H,2-3,8-9,12-13H2,1H3
InChIKeyRZRUUKLHRHYWBS-UHFFFAOYSA-N
XLogP5.47
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 55.47
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 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-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-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122520260) is 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-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-methyl-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-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is Cc1ccc2c(c1)n(Cc1cc3nc(Cl)ccc3n1CCCCF)c(=O)n2CC(F)(F)F.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
The InChIKey is RZRUUKLHRHYWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O/c1-14-4-5-18-19(10-14)30(21(32)31(18)13-22(25,26)27)12-15-11-16-17(6-7-20(23)28-16)29(15)9-3-2-8-24/h4-7,10-11H,2-3,8-9,12-13H2,1H3.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one?
3-[[5-chloro-1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 468.88 g/mol, XLogP of 5.47, 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-methyl-1-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 122520260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).