propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate

C23H24N4O7S — CID 69226200

IUPACpropan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC(=O)C1CN(c2ncc(C(=O)OC(C)C)cc2C#N)C1
InChIInChI=1S/C23H24N4O7S/c1-14(2)34-22(29)17-8-16(9-24)20(25-10-17)27-11-18(12-27)21(28)26-35(31,32)13-15-6-4-5-7-19(15)23(30)33-3/h4-8,10,14,18H,11-13H2,1-3H3,(H,26,28)
InChIKeyKGFYWKIDFDCQQX-UHFFFAOYSA-N
MW500.53 g/mol
LogP1.39
Rot. Bonds8

About propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate

propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (PubChem CID 69226200) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
PubChem CID69226200
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Namepropan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC(=O)C1CN(c2ncc(C(=O)OC(C)C)cc2C#N)C1
InChIInChI=1S/C23H24N4O7S/c1-14(2)34-22(29)17-8-16(9-24)20(25-10-17)27-11-18(12-27)21(28)26-35(31,32)13-15-6-4-5-7-19(15)23(30)33-3/h4-8,10,14,18H,11-13H2,1-3H3,(H,26,28)
InChIKeyKGFYWKIDFDCQQX-UHFFFAOYSA-N
XLogP1.39
TPSA155.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Azd-1283
CID 23649325
Ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 11697626
Ethyl 5-cyano-2-methyl-6-[3-[(2-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 15983052
Ethyl 5-cyano-2-methyl-6-[3-[[3-(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 15983055
Ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983175
Ethyl 6-(3-{[(benzylsulfonyl)amino]carbonyl}azetidin-1-yl)-5-cyano-2-methylnicotinate
CID 15983546
Ethyl 5-cyano-2-methyl-6-[3-({[(3-methylbenzyl)sulfonyl]amino}carbonyl)azetidin-1-yl]nicotinate
CID 15983670
Ethyl 5-cyano-2-methyl-6-[3-(2-phenylethylsulfonylcarbamoyl)azetidin-1-yl]pyridine-3-carboxylate
CID 69223141
Ethyl 5-cyano-2-methyl-6-[3-({[(4-methylbenzyl)sulfonyl]amino}carbonyl)azetidin-1-yl]nicotinate
CID 69224555
Ethyl 5-cyano-6-[3-(cyclohexylmethylsulfonylcarbamoyl)azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 69224603
Ethyl 5-cyano-6-[3-[[4-(hydroxymethyl)phenyl]methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 73294137
N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide
CID 147205532

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (CID 69226200) is propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccccc1CS(=O)(=O)NC(=O)C1CN(c2ncc(C(=O)OC(C)C)cc2C#N)C1.
What is the InChIKey of propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The InChIKey is KGFYWKIDFDCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S/c1-14(2)34-22(29)17-8-16(9-24)20(25-10-17)27-11-18(12-27)21(28)26-35(31,32)13-15-6-4-5-7-19(15)23(30)33-3/h4-8,10,14,18H,11-13H2,1-3H3,(H,26,28).
What are the key properties of propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 69226200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).