N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

C23H22ClN3O5 — CID 155413280

IUPACN-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
SMILESCOc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2c(O)c(=O)c2=O)C1
InChIInChI=1S/C23H22ClN3O5/c1-12(2)13-6-4-5-7-14(13)23(10-27(11-23)18-19(28)21(30)20(18)29)22(31)26-15-9-25-17(24)8-16(15)32-3/h4-9,12,28H,10-11H2,1-3H3,(H,26,31)
InChIKeyPHWSOFDOTNMERE-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.57
Rot. Bonds6

About N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (PubChem CID 155413280) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
PubChem CID155413280
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC NameN-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
SMILESCOc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2c(O)c(=O)c2=O)C1
InChIInChI=1S/C23H22ClN3O5/c1-12(2)13-6-4-5-7-14(13)23(10-27(11-23)18-19(28)21(30)20(18)29)22(31)26-15-9-25-17(24)8-16(15)32-3/h4-9,12,28H,10-11H2,1-3H3,(H,26,31)
InChIKeyPHWSOFDOTNMERE-UHFFFAOYSA-N
XLogP2.57
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-4-methoxy-3-pyridinyl)-3,3-dimethyl-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456287
N-(6-chloro-4-methoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)-1-[2-(sulfamoylamino)ethyl]azetidine-3-carboxamide
CID 155743611
methyl 4-[3-[(6-chloro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoate
CID 155743614
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
4-[3-[(6-chloro-4-ethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethylbutanoic acid
CID 155413313
N-[6-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-3-pyridinyl]-3-(2-propan-2-ylphenyl)-1-sulfamoylazetidine-3-carboxamide
CID 155413358
5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211099
methyl 4-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211084
2-chloro-N-methyl-5-[[1-(3-methyl-5-oxo-4H-imidazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211038
2-chloro-N-methyl-5-[[1-(5-oxo-1,4-dihydroimidazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177211173
4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-methylbenzoic acid
CID 177211000
methyl 6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-fluoropyridine-3-carboxylate
CID 177211159

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?
The IUPAC name of N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (CID 155413280) is N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?
The canonical SMILES for N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is COc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2c(O)c(=O)c2=O)C1.
What is the InChIKey of N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?
The InChIKey is PHWSOFDOTNMERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-12(2)13-6-4-5-7-14(13)23(10-27(11-23)18-19(28)21(30)20(18)29)22(31)26-15-9-25-17(24)8-16(15)32-3/h4-9,12,28H,10-11H2,1-3H3,(H,26,31).
What are the key properties of N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?
N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methoxy-3-pyridinyl)-1-(2-hydroxy-3,4-dioxocyclobuten-1-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 155413280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).