3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one

C22H23ClFN5O — CID 57378651

IUPAC3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccc(F)cc32)nc2nc(Cl)ccc21
InChIInChI=1S/C22H23ClFN5O/c1-13(2)9-10-27-17-7-8-19(23)25-21(17)26-20(27)12-28-18-11-14(24)3-6-16(18)29(22(28)30)15-4-5-15/h3,6-8,11,13,15H,4-5,9-10,12H2,1-2H3
InChIKeyMCDZKJOKBXDPOR-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.77
Rot. Bonds6

About 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one

3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one (PubChem CID 57378651) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one
PubChem CID57378651
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccc(F)cc32)nc2nc(Cl)ccc21
InChIInChI=1S/C22H23ClFN5O/c1-13(2)9-10-27-17-7-8-19(23)25-21(17)26-20(27)12-28-18-11-14(24)3-6-16(18)29(22(28)30)15-4-5-15/h3,6-8,11,13,15H,4-5,9-10,12H2,1-2H3
InChIKeyMCDZKJOKBXDPOR-UHFFFAOYSA-N
XLogP4.77
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one?
The IUPAC name of 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one (CID 57378651) is 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one?
The canonical SMILES for 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccc(F)cc32)nc2nc(Cl)ccc21.
What is the InChIKey of 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one?
The InChIKey is MCDZKJOKBXDPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-13(2)9-10-27-17-7-8-19(23)25-21(17)26-20(27)12-28-18-11-14(24)3-6-16(18)29(22(28)30)15-4-5-15/h3,6-8,11,13,15H,4-5,9-10,12H2,1-2H3.
What are the key properties of 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one?
3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one has a molecular weight of 427.91 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-fluorobenzimidazol-2-one is sourced from PubChem (CID 57378651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).