Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium

C₇₆H₇₉Cl₃F₃N₁₄O₈PdS₃- — CID 159821225

About Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium

Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium (PubChem CID 159821225) has the molecular formula C₇₆H₇₉Cl₃F₃N₁₄O₈PdS₃- and a molecular weight of 1682.53 g/mol. Its IUPAC name is carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium.

Molecular Properties

• Compound Name: Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium
• PubChem CID: 159821225
• Molecular Formula: C₇₆H₇₉Cl₃F₃N₁₄O₈PdS₃-
• Molecular Weight: 1682.53 g/mol
• Exact Mass: 1679.34
• IUPAC Name: carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium
• SMILES: CC1CCCO1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](N5CCCC5=O)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.O=C1CCCN1[C@@H]1CCC[C@H](Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.[CH3-].[Pd]
• InChI: InChI=1S/C29H29ClFN5O3S.C22H23ClFN5O.C19H14ClFN4O3S2.C5H10O.CH3.Pd/c1-18-7-9-22(10-8-18)40(38,39)36-17-24(23-14-20(30)15-33-29(23)36)28-32-16-25(31)26(34-28)13-19-4-2-5-21(12-19)35-11-3-6-27(35)37;23-14-9-16-17(11-26-21(16)25-10-14)22-27-12-18(24)19(28-22)8-13-3-1-4-15(7-13)29-6-2-5-20(29)30;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-5-3-2-4-6-5;;/h7-10,14-17,19,21H,2-6,11-13H2,1H3;9-13,15H,1-8H2,(H,25,26);3-10H,1-2H3;5H,2-4H2,1H3;1H3;/q;;;;-1;/t19-,21+;13-,15+;;;;/m00..../s1
• InChIKey: AKHOYVHQUHQPFW-VZCRGPDTSA-N
• XLogP: 15.29
• TPSA: 276.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.53
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium?

The IUPAC name of Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium (CID 159821225) is carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium.

What is the SMILES notation for Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium?

The canonical SMILES for Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium is CC1CCCO1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](N5CCCC5=O)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(S(C)=O)n3)c3cc(Cl)cnc32)cc1.O=C1CCCN1[C@@H]1CCC[C@H](Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.[CH3-].[Pd].

What is the InChIKey of Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium?

The InChIKey is AKHOYVHQUHQPFW-VZCRGPDTSA-N. The full InChI is InChI=1S/C29H29ClFN5O3S.C22H23ClFN5O.C19H14ClFN4O3S2.C5H10O.CH3.Pd/c1-18-7-9-22(10-8-18)40(38,39)36-17-24(23-14-20(30)15-33-29(23)36)28-32-16-25(31)26(34-28)13-19-4-2-5-21(12-19)35-11-3-6-27(35)37;23-14-9-16-17(11-26-21(16)25-10-14)22-27-12-18(24)19(28-22)8-13-3-1-4-15(7-13)29-6-2-5-20(29)30;1-11-3-5-13(6-4-11)30(27,28)25-10-15(14-7-12(20)8-23-18(14)25)17-22-9-16(21)19(24-17)29(2)26;1-5-3-2-4-6-5;;/h7-10,14-17,19,21H,2-6,11-13H2,1H3;9-13,15H,1-8H2,(H,25,26);3-10H,1-2H3;5H,2-4H2,1H3;1H3;/q;;;;-1;/t19-,21+;13-,15+;;;;/m00..../s1.

What are the key properties of Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium?

Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium has a molecular weight of 1682.53 g/mol, XLogP of 15.29, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Carbanide;5-chloro-3-(5-fluoro-4-methylsulfinylpyrimidin-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;1-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;1-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]pyrrolidin-2-one;2-methyloxolane;palladium is sourced from PubChem (CID 159821225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159821225 — identifiers, structure, computed properties (public domain)

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