5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate

C42H40F4N8O10S2 — CID 87596481

IUPAC5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C(F)F.Cc1cccc(CS(=O)(=O)NC(=O)C2CN(c3nc(C(F)F)c(C(=O)O)cc3C#N)C2)c1
InChIInChI=1S/C22H22F2N4O5S.C20H18F2N4O5S/c1-3-33-22(30)17-8-15(9-25)20(26-18(17)19(23)24)28-10-16(11-28)21(29)27-34(31,32)12-14-6-4-13(2)5-7-14;1-11-3-2-4-12(5-11)10-32(30,31)25-19(27)14-8-26(9-14)18-13(7-23)6-15(20(28)29)16(24-18)17(21)22/h4-8,16,19H,3,10-12H2,1-2H3,(H,27,29);2-6,14,17H,8-10H2,1H3,(H,25,27)(H,28,29)
InChIKeyCCTVXEWLIQCXNS-UHFFFAOYSA-N
MW956.95 g/mol
LogP4.44
Rot. Bonds15

About 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate

5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (PubChem CID 87596481) has the molecular formula C42H40F4N8O10S2 and a molecular weight of 956.95 g/mol. Its IUPAC name is 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
PubChem CID87596481
Molecular FormulaC42H40F4N8O10S2
Molecular Weight956.95 g/mol
Exact Mass956.22
IUPAC Name5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C(F)F.Cc1cccc(CS(=O)(=O)NC(=O)C2CN(c3nc(C(F)F)c(C(=O)O)cc3C#N)C2)c1
InChIInChI=1S/C22H22F2N4O5S.C20H18F2N4O5S/c1-3-33-22(30)17-8-15(9-25)20(26-18(17)19(23)24)28-10-16(11-28)21(29)27-34(31,32)12-14-6-4-13(2)5-7-14;1-11-3-2-4-12(5-11)10-32(30,31)25-19(27)14-8-26(9-14)18-13(7-23)6-15(20(28)29)16(24-18)17(21)22/h4-8,16,19H,3,10-12H2,1-2H3,(H,27,29);2-6,14,17H,8-10H2,1H3,(H,25,27)(H,28,29)
InChIKeyCCTVXEWLIQCXNS-UHFFFAOYSA-N
XLogP4.44
TPSA269.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.95
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 24794829
ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609157
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794988
ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794830
ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24794913
ethyl 5-cyano-6-[3-[(4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 24794533
ethyl 6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylate
CID 25000179
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 86618307
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
ethyl 2-(2-acetamidoethylsulfanylmethyl)-6-[3-(benzylsulfonylcarbamoyl)azetidin-1-yl]-5-cyanopyridine-3-carboxylate
CID 25000517

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate (CID 87596481) is 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)C2)nc1C(F)F.Cc1cccc(CS(=O)(=O)NC(=O)C2CN(c3nc(C(F)F)c(C(=O)O)cc3C#N)C2)c1.
What is the InChIKey of 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
The InChIKey is CCTVXEWLIQCXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O5S.C20H18F2N4O5S/c1-3-33-22(30)17-8-15(9-25)20(26-18(17)19(23)24)28-10-16(11-28)21(29)27-34(31,32)12-14-6-4-13(2)5-7-14;1-11-3-2-4-12(5-11)10-32(30,31)25-19(27)14-8-26(9-14)18-13(7-23)6-15(20(28)29)16(24-18)17(21)22/h4-8,16,19H,3,10-12H2,1-2H3,(H,27,29);2-6,14,17H,8-10H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate?
5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate has a molecular weight of 956.95 g/mol, XLogP of 4.44, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 87596481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).