(2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

C51H58F3N9O6S2 — CID 167094114

About (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167094114) has the molecular formula C51H58F3N9O6S2 and a molecular weight of 1014.21 g/mol. Its IUPAC name is (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167094114
• Molecular Formula: C51H58F3N9O6S2
• Molecular Weight: 1014.21 g/mol
• Exact Mass: 1013.39
• IUPAC Name: (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(C(C)C)n2cc(OCCCOCCCCCOc3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)cn2)nc1
• InChI: InChI=1S/C51H58F3N9O6S2/c1-32(2)44(47(65)60-21-10-12-43(60)46(64)59-33(3)42-20-14-36(28-56-42)45-34(4)57-31-71-45)61-30-40(29-58-61)69-25-11-23-67-22-8-7-9-24-68-39-18-16-37(17-19-39)63-49(70)62(48(66)50(63,5)6)38-15-13-35(27-55)41(26-38)51(52,53)54/h13-20,26,28-33,43-44H,7-12,21-25H2,1-6H3,(H,59,64)/t33-,43-,44?/m0/s1
• InChIKey: OFXWLYUOBDUPIE-NRYVMTBMSA-N
• XLogP: 9.62
• TPSA: 168.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.21
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (CID 167094114) is (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(C(C)C)n2cc(OCCCOCCCCCOc3ccc(N4C(=S)N(c5ccc(C#N)c(C(F)(F)F)c5)C(=O)C4(C)C)cc3)cn2)nc1.

What is the InChIKey of (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OFXWLYUOBDUPIE-NRYVMTBMSA-N. The full InChI is InChI=1S/C51H58F3N9O6S2/c1-32(2)44(47(65)60-21-10-12-43(60)46(64)59-33(3)42-20-14-36(28-56-42)45-34(4)57-31-71-45)61-30-40(29-58-61)69-25-11-23-67-22-8-7-9-24-68-39-18-16-37(17-19-39)63-49(70)62(48(66)50(63,5)6)38-15-13-35(27-55)41(26-38)51(52,53)54/h13-20,26,28-33,43-44H,7-12,21-25H2,1-6H3,(H,59,64)/t33-,43-,44?/m0/s1.

What are the key properties of (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1014.21 g/mol, XLogP of 9.62, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[4-[3-[5-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]pentoxy]propoxy]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167094114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).