1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

C24H25ClFN3O3 — CID 149036461

IUPAC1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4F)C3)cc2c1C
InChIInChI=1S/C24H25ClFN3O3/c1-15-18(23(30)4-3-9-32-2)7-8-22-20(15)14-29(27-22)13-16-11-28(12-16)24(31)19-6-5-17(25)10-21(19)26/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3
InChIKeyQGSKRMDMVLHMHR-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.52
Rot. Bonds8

About 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one

1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (PubChem CID 149036461) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
PubChem CID149036461
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4F)C3)cc2c1C
InChIInChI=1S/C24H25ClFN3O3/c1-15-18(23(30)4-3-9-32-2)7-8-22-20(15)14-29(27-22)13-16-11-28(12-16)24(31)19-6-5-17(25)10-21(19)26/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3
InChIKeyQGSKRMDMVLHMHR-UHFFFAOYSA-N
XLogP4.52
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-Chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]butan-1-one
CID 129013598
2-(2-Chloro-4-fluorophenyl)-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 134960514
(4-Chloro-2-fluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methanone
CID 21894773
(2-Chloro-4-fluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methanone
CID 21894779
2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71581866
2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581931
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
CID 71582219
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71582294
2-[[1-(4-chlorobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-[2-(trifluoromethoxy)ethyl]indazole-5-carboxamide
CID 86290899
2-[[1-[4-chloro-3-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 86290943
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 86292194
2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 86292195

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one (CID 149036461) is 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is COCCCC(=O)c1ccc2nn(CC3CN(C(=O)c4ccc(Cl)cc4F)C3)cc2c1C.
What is the InChIKey of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
The InChIKey is QGSKRMDMVLHMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-15-18(23(30)4-3-9-32-2)7-8-22-20(15)14-29(27-22)13-16-11-28(12-16)24(31)19-6-5-17(25)10-21(19)26/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3.
What are the key properties of 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one?
1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one has a molecular weight of 457.93 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(4-chloro-2-fluorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 149036461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).