[5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone

C₄₃H₃₉ClF₁₁N₁₃O₂S — CID 130342051

About [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone

[5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 130342051) has the molecular formula C₄₃H₃₉ClF₁₁N₁₃O₂S and a molecular weight of 1046.37 g/mol. Its IUPAC name is [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 130342051
• Molecular Formula: C₄₃H₃₉ClF₁₁N₁₃O₂S
• Molecular Weight: 1046.37 g/mol
• Exact Mass: 1045.26
• IUPAC Name: [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone
• SMILES: [H]/N=C\C=N/Nc1ccc(Cl)cc1C(=O)N1CC(F)(F)C[C@@H](Cc2cc(-c3sc(C)nc3C(=O)N3CC(F)(F)C[C@@H](C)C3CNc3cnc(C(F)(F)F)cn3)ncc2F)C1CNc1cnc(C(F)(F)F)cn1
• InChI: InChI=1S/C43H39ClF11N13O2S/c1-21-10-40(46,47)19-67(30(21)13-60-34-17-58-32(15-62-34)42(50,51)52)39(70)36-37(71-22(2)65-36)29-8-23(27(45)12-57-29)7-24-11-41(48,49)20-68(31(24)14-61-35-18-59-33(16-63-35)43(53,54)55)38(69)26-9-25(44)3-4-28(26)66-64-6-5-56/h3-6,8-9,12,15-18,21,24,30-31,56,66H,7,10-11,13-14,19-20H2,1-2H3,(H,60,62)(H,61,63)/b56-5-,64-6-/t21-,24-,30?,31?/m1/s1
• InChIKey: WUGKEWMYWQEDJW-PLAUKOIXSA-N
• XLogP: 9.39
• TPSA: 190.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.37
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 130342051) is [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone is [H]/N=C\C=N/Nc1ccc(Cl)cc1C(=O)N1CC(F)(F)C[C@@H](Cc2cc(-c3sc(C)nc3C(=O)N3CC(F)(F)C[C@@H](C)C3CNc3cnc(C(F)(F)F)cn3)ncc2F)C1CNc1cnc(C(F)(F)F)cn1.

What is the InChIKey of [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone?

The InChIKey is WUGKEWMYWQEDJW-PLAUKOIXSA-N. The full InChI is InChI=1S/C43H39ClF11N13O2S/c1-21-10-40(46,47)19-67(30(21)13-60-34-17-58-32(15-62-34)42(50,51)52)39(70)36-37(71-22(2)65-36)29-8-23(27(45)12-57-29)7-24-11-41(48,49)20-68(31(24)14-61-35-18-59-33(16-63-35)43(53,54)55)38(69)26-9-25(44)3-4-28(26)66-64-6-5-56/h3-6,8-9,12,15-18,21,24,30-31,56,66H,7,10-11,13-14,19-20H2,1-2H3,(H,60,62)(H,61,63)/b56-5-,64-6-/t21-,24-,30?,31?/m1/s1.

What are the key properties of [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone?

[5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 1046.37 g/mol, XLogP of 9.39, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[2-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-5-fluoro-4-pyridinyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 130342051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130342051 — identifiers, structure, computed properties (public domain)

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