tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride

C67H83Cl2F6N15O12S5 — CID 159844277

IUPACtert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride
SMILESCN1c2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3ccc(N4CCNCC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CS(=O)(=O)Cl.Cl
InChIInChI=1S/C25H31F2N5O4S.C21H25F2N5O4S2.C20H23F2N5O2S.CH3ClO2S.ClH/c1-24(2,3)36-23(33)31-13-11-30(12-14-31)19-7-5-17(6-8-19)20-9-10-21-22(28-20)29(4)37(34,35)32(21)16-18-15-25(18,26)27;1-25-20-19(28(34(25,31)32)14-16-13-21(16,22)23)8-7-18(24-20)15-3-5-17(6-4-15)26-9-11-27(12-10-26)33(2,29)30;1-25-19-18(27(30(25,28)29)13-15-12-20(15,21)22)7-6-17(24-19)14-2-4-16(5-3-14)26-10-8-23-9-11-26;1-5(2,3)4;/h5-10,18H,11-16H2,1-4H3;3-8,16H,9-14H2,1-2H3;2-7,15,23H,8-13H2,1H3;1H3;1H
InChIKeyONHNFROYTBVXSA-UHFFFAOYSA-N
MW1635.72 g/mol
LogP8.87
Rot. Bonds13

About tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride

tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride (PubChem CID 159844277) has the molecular formula C67H83Cl2F6N15O12S5 and a molecular weight of 1635.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride
PubChem CID159844277
Molecular FormulaC67H83Cl2F6N15O12S5
Molecular Weight1635.72 g/mol
Exact Mass1633.42
IUPAC Nametert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride
SMILESCN1c2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3ccc(N4CCNCC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CS(=O)(=O)Cl.Cl
InChIInChI=1S/C25H31F2N5O4S.C21H25F2N5O4S2.C20H23F2N5O2S.CH3ClO2S.ClH/c1-24(2,3)36-23(33)31-13-11-30(12-14-31)19-7-5-17(6-8-19)20-9-10-21-22(28-20)29(4)37(34,35)32(21)16-18-15-25(18,26)27;1-25-20-19(28(34(25,31)32)14-16-13-21(16,22)23)8-7-18(24-20)15-3-5-17(6-4-15)26-9-11-27(12-10-26)33(2,29)30;1-25-19-18(27(30(25,28)29)13-15-12-20(15,21)22)7-6-17(24-19)14-2-4-16(5-3-14)26-10-8-23-9-11-26;1-5(2,3)4;/h5-10,18H,11-16H2,1-4H3;3-8,16H,9-14H2,1-2H3;2-7,15,23H,8-13H2,1H3;1H3;1H
InChIKeyONHNFROYTBVXSA-UHFFFAOYSA-N
XLogP8.87
TPSA283.34 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001635.72
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride with MolForge

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Related Compounds

Dicesium;2-(bromomethyl)-1,1-difluorocyclopropane;tert-butyl 4-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]piperazine-1-carboxylate;5-[3-[[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]methyl]phenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[3-(piperazin-1-ylmethyl)phenyl]imidazo[4,5-b]pyridin-2-one;hydride;oxido formate;hydrochloride
CID 161143877
tert-butyl 2-[[2-(2-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]sulfamoyl]acetate;6-(2-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;2-cyclopropyl-6-fluoro-3-[4-(sulfamoylamino)-6-[4-(trifluoromethyl)anilino]-2-pyridinyl]imidazo[1,2-a]pyridine;N-(oxomethylidene)sulfamoyl chloride
CID 162038559
Tert-butyl 4-[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride
CID 162242083
tert-butyl (1R,4R)-5-[[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-[5-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-methylphenyl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;1-(2,2-dimethylpropyl)-3-methyl-5-[2-methyl-5-[[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]imidazo[4,5-b]pyridin-2-one;methanesulfonyl chloride;hydrochloride
CID 160874679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride?
The IUPAC name of tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride (CID 159844277) is tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride.
What is the SMILES notation for tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride?
The canonical SMILES for tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride is CN1c2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3ccc(N4CCNCC4)cc3)ccc2N(CC2CC2(F)F)S1(=O)=O.CS(=O)(=O)Cl.Cl.
What is the InChIKey of tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride?
The InChIKey is ONHNFROYTBVXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4S.C21H25F2N5O4S2.C20H23F2N5O2S.CH3ClO2S.ClH/c1-24(2,3)36-23(33)31-13-11-30(12-14-31)19-7-5-17(6-8-19)20-9-10-21-22(28-20)29(4)37(34,35)32(21)16-18-15-25(18,26)27;1-25-20-19(28(34(25,31)32)14-16-13-21(16,22)23)8-7-18(24-20)15-3-5-17(6-4-15)26-9-11-27(12-10-26)33(2,29)30;1-25-19-18(27(30(25,28)29)13-15-12-20(15,21)22)7-6-17(24-19)14-2-4-16(5-3-14)26-10-8-23-9-11-26;1-5(2,3)4;/h5-10,18H,11-16H2,1-4H3;3-8,16H,9-14H2,1-2H3;2-7,15,23H,8-13H2,1H3;1H3;1H.
What are the key properties of tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride?
tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride has a molecular weight of 1635.72 g/mol, XLogP of 8.87, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-(4-piperazin-1-ylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine 2,2-dioxide;methanesulfonyl chloride;hydrochloride is sourced from PubChem (CID 159844277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).