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

C47H60Cl2F4N10O10S4 — CID 162242083

About 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

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 (PubChem CID 162242083) has the molecular formula C47H60Cl2F4N10O10S4 and a molecular weight of 1200.22 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162242083
• Molecular Formula: C47H60Cl2F4N10O10S4
• Molecular Weight: 1200.22 g/mol
• Exact Mass: 1198.27
• IUPAC Name: 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
• SMILES: CN1c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3cccc(N4CCN(S(C)(=O)=O)CC4)c3)ccc2N(CC2CC2(F)F)S1(=O)=O.CS(=O)(=O)Cl.Cl
• InChI: InChI=1S/C25H31F2N5O4S.C21H25F2N5O4S2.CH3ClO2S.ClH/c1-24(2,3)36-23(33)31-12-10-30(11-13-31)19-7-5-6-17(14-19)20-8-9-21-22(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)7-6-18(24-20)15-4-3-5-17(12-15)26-8-10-27(11-9-26)33(2,29)30;1-5(2,3)4;/h5-9,14,18H,10-13,15-16H2,1-4H3;3-7,12,16H,8-11,13-14H2,1-2H3;1H3;1H
• InChIKey: CHQCFZLJKVFPNY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 214.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.22
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2N(CC2CC2(F)F)S1(=O)=O.CN1c2nc(-c3cccc(N4CCN(S(C)(=O)=O)CC4)c3)ccc2N(CC2CC2(F)F)S1(=O)=O.CS(=O)(=O)Cl.Cl.

What is the InChIKey of 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?

The InChIKey is CHQCFZLJKVFPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4S.C21H25F2N5O4S2.CH3ClO2S.ClH/c1-24(2,3)36-23(33)31-12-10-30(11-13-31)19-7-5-6-17(14-19)20-8-9-21-22(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)7-6-18(24-20)15-4-3-5-17(12-15)26-8-10-27(11-9-26)33(2,29)30;1-5(2,3)4;/h5-9,14,18H,10-13,15-16H2,1-4H3;3-7,12,16H,8-11,13-14H2,1-2H3;1H3;1H.

What are the key properties of 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?

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 has a molecular weight of 1200.22 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162242083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).