2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

C23H24ClFN4O3 — CID 86292195

IUPAC2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4F)C3)cc2c1C
InChIInChI=1S/C23H24ClFN4O3/c1-14-17(22(30)26-7-8-32-2)5-6-21-19(14)13-29(27-21)12-15-10-28(11-15)23(31)18-4-3-16(24)9-20(18)25/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,26,30)
InChIKeyRJJSKKUCLQTRSG-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.29
Rot. Bonds7

About 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide

2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 86292195) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
PubChem CID86292195
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4F)C3)cc2c1C
InChIInChI=1S/C23H24ClFN4O3/c1-14-17(22(30)26-7-8-32-2)5-6-21-19(14)13-29(27-21)12-15-10-28(11-15)23(31)18-4-3-16(24)9-20(18)25/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,26,30)
InChIKeyRJJSKKUCLQTRSG-UHFFFAOYSA-N
XLogP3.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 86292195) is 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4F)C3)cc2c1C.
What is the InChIKey of 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The InChIKey is RJJSKKUCLQTRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-14-17(22(30)26-7-8-32-2)5-6-21-19(14)13-29(27-21)12-15-10-28(11-15)23(31)18-4-3-16(24)9-20(18)25/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,26,30).
What are the key properties of 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 458.92 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 86292195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).