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

C23H22ClFN6O — CID 118023255

IUPAC3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESCn1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCCF)c3cnccc32)n1
InChIInChI=1S/C23H22ClFN6O/c1-28-11-7-22(27-28)31-20-6-9-26-14-21(20)30(23(31)32)15-18-13-16-12-17(24)4-5-19(16)29(18)10-3-2-8-25/h4-7,9,11-14H,2-3,8,10,15H2,1H3
InChIKeyKINAEMFVZVXBHN-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.33
Rot. Bonds7

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

3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 118023255) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID118023255
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESCn1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCCF)c3cnccc32)n1
InChIInChI=1S/C23H22ClFN6O/c1-28-11-7-22(27-28)31-20-6-9-26-14-21(20)30(23(31)32)15-18-13-16-12-17(24)4-5-19(16)29(18)10-3-2-8-25/h4-7,9,11-14H,2-3,8,10,15H2,1H3
InChIKeyKINAEMFVZVXBHN-UHFFFAOYSA-N
XLogP4.33
TPSA62.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one (CID 118023255) is 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one is Cn1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCCF)c3cnccc32)n1.
What is the InChIKey of 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is KINAEMFVZVXBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-28-11-7-22(27-28)31-20-6-9-26-14-21(20)30(23(31)32)15-18-13-16-12-17(24)4-5-19(16)29(18)10-3-2-8-25/h4-7,9,11-14H,2-3,8,10,15H2,1H3.
What are the key properties of 3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 452.92 g/mol, XLogP of 4.33, 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)indol-2-yl]methyl]-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118023255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).