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

C20H20ClFN6O — CID 88538331

IUPAC3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3nc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1
InChIInChI=1S/C20H20ClFN6O/c21-17-6-5-15-19(24-17)25-18(26(15)10-2-1-8-22)12-27-16-11-23-9-7-14(16)28(20(27)29)13-3-4-13/h5-7,9,11,13H,1-4,8,10,12H2
InChIKeyKPVUDMBBQWQGGJ-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.73
Rot. Bonds7

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

3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 88538331) has the molecular formula C20H20ClFN6O and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID88538331
Molecular FormulaC20H20ClFN6O
Molecular Weight414.87 g/mol
Exact Mass414.14
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3nc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1
InChIInChI=1S/C20H20ClFN6O/c21-17-6-5-15-19(24-17)25-18(26(15)10-2-1-8-22)12-27-16-11-23-9-7-14(16)28(20(27)29)13-3-4-13/h5-7,9,11,13H,1-4,8,10,12H2
InChIKeyKPVUDMBBQWQGGJ-UHFFFAOYSA-N
XLogP3.73
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 88538331) is 3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3nc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is KPVUDMBBQWQGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O/c21-17-6-5-15-19(24-17)25-18(26(15)10-2-1-8-22)12-27-16-11-23-9-7-14(16)28(20(27)29)13-3-4-13/h5-7,9,11,13H,1-4,8,10,12H2.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 414.87 g/mol, XLogP of 3.73, 7 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-fluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 88538331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).