3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one

C21H20ClF3N6O — CID 118023475

IUPAC3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
SMILESCC1(n2c(=O)n(Cc3nc4nc(Cl)ccc4n3CCCC(F)(F)F)c3cnccc32)CC1
InChIInChI=1S/C21H20ClF3N6O/c1-20(7-8-20)31-13-5-9-26-11-15(13)30(19(31)32)12-17-28-18-14(3-4-16(22)27-18)29(17)10-2-6-21(23,24)25/h3-5,9,11H,2,6-8,10,12H2,1H3
InChIKeyHUTAVLIFNAREAV-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.50
Rot. Bonds6

About 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 118023475) has the molecular formula C21H20ClF3N6O and a molecular weight of 464.88 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
PubChem CID118023475
Molecular FormulaC21H20ClF3N6O
Molecular Weight464.88 g/mol
Exact Mass464.13
IUPAC Name3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
SMILESCC1(n2c(=O)n(Cc3nc4nc(Cl)ccc4n3CCCC(F)(F)F)c3cnccc32)CC1
InChIInChI=1S/C21H20ClF3N6O/c1-20(7-8-20)31-13-5-9-26-11-15(13)30(19(31)32)12-17-28-18-14(3-4-16(22)27-18)29(17)10-2-6-21(23,24)25/h3-5,9,11H,2,6-8,10,12H2,1H3
InChIKeyHUTAVLIFNAREAV-UHFFFAOYSA-N
XLogP4.50
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-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-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one (CID 118023475) is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one is CC1(n2c(=O)n(Cc3nc4nc(Cl)ccc4n3CCCC(F)(F)F)c3cnccc32)CC1.
What is the InChIKey of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is HUTAVLIFNAREAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O/c1-20(7-8-20)31-13-5-9-26-11-15(13)30(19(31)32)12-17-28-18-14(3-4-16(22)27-18)29(17)10-2-6-21(23,24)25/h3-5,9,11H,2,6-8,10,12H2,1H3.
What are the key properties of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 464.88 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118023475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).