(E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate

C26H28ClFN4O8S — CID 172832661

About (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate

(E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 172832661) has the molecular formula C26H28ClFN4O8S and a molecular weight of 611.05 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 172832661
• Molecular Formula: C26H28ClFN4O8S
• Molecular Weight: 611.05 g/mol
• Exact Mass: 610.13
• IUPAC Name: (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cc(F)ccc2Cl)cn1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H24ClFN4O4S.C4H4O4/c1-14-6-8-17(12-25-14)33(30,31)20-11-16(13-27(5)21(29)32-22(2,3)4)26-28(20)19-10-15(24)7-9-18(19)23;5-3(6)1-2-4(7)8/h6-12H,13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: VSJITPJVPMJJHB-WLHGVMLRSA-N
• XLogP: 4.28
• TPSA: 168.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.05
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?

The IUPAC name of (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate (CID 172832661) is (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?

The canonical SMILES for (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate is Cc1ccc(S(=O)(=O)c2cc(CN(C)C(=O)OC(C)(C)C)nn2-c2cc(F)ccc2Cl)cn1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?

The InChIKey is VSJITPJVPMJJHB-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S.C4H4O4/c1-14-6-8-17(12-25-14)33(30,31)20-11-16(13-27(5)21(29)32-22(2,3)4)26-28(20)19-10-15(24)7-9-18(19)23;5-3(6)1-2-4(7)8/h6-12H,13H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate?

(E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 611.05 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 172832661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).