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

C24H24ClF3N4O3 — CID 86290943

IUPAC2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)C3)cc2c1C
InChIInChI=1S/C24H24ClF3N4O3/c1-14-17(22(33)29-7-8-35-2)4-6-21-18(14)13-32(30-21)12-15-10-31(11-15)23(34)16-3-5-20(25)19(9-16)24(26,27)28/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,29,33)
InChIKeyOWZWIOCCCSCJMG-UHFFFAOYSA-N
MW508.93 g/mol
LogP4.17
Rot. Bonds7

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

2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (PubChem CID 86290943) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
PubChem CID86290943
Molecular FormulaC24H24ClF3N4O3
Molecular Weight508.93 g/mol
Exact Mass508.15
IUPAC Name2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)C3)cc2c1C
InChIInChI=1S/C24H24ClF3N4O3/c1-14-17(22(33)29-7-8-35-2)4-6-21-18(14)13-32(30-21)12-15-10-31(11-15)23(34)16-3-5-20(25)19(9-16)24(26,27)28/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,29,33)
InChIKeyOWZWIOCCCSCJMG-UHFFFAOYSA-N
XLogP4.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.17
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-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide (CID 86290943) is 2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is COCCNC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)C3)cc2c1C.
What is the InChIKey of 2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
The InChIKey is OWZWIOCCCSCJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c1-14-17(22(33)29-7-8-35-2)4-6-21-18(14)13-32(30-21)12-15-10-31(11-15)23(34)16-3-5-20(25)19(9-16)24(26,27)28/h3-6,9,13,15H,7-8,10-12H2,1-2H3,(H,29,33).
What are the key properties of 2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide?
2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide has a molecular weight of 508.93 g/mol, XLogP of 4.17, 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-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide is sourced from PubChem (CID 86290943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).