(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide

C39H46F3N5O6S2 — CID 59154138

About (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide

(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 59154138) has the molecular formula C39H46F3N5O6S2 and a molecular weight of 801.95 g/mol. Its IUPAC name is (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 59154138
• Molecular Formula: C39H46F3N5O6S2
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.28
• IUPAC Name: (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide
• SMILES: C=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
• InChI: InChI=1S/C39H46F3N5O6S2/c1-7-9-10-11-16-46(6)35(49)29-17-26(21-47(29)32(48)20-38(19-25(38)8-2)36(50)45-55(51,52)37(5)14-15-37)53-30-18-28(34-44-31(22-54-34)39(40,41)42)43-33-24(4)23(3)12-13-27(30)33/h7-8,12-13,18,22,25-26,29H,1-2,9-11,14-17,19-21H2,3-6H3,(H,45,50)/t25-,26?,29+,38-/m1/s1
• InChIKey: XMCWUEGNWPWLHH-VCODQQPBSA-N
• XLogP: 6.74
• TPSA: 138.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide (CID 59154138) is (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide is C=CCCCCN(C)C(=O)[C@@H]1CC(Oc2cc(-c3nc(C(F)(F)F)cs3)nc3c(C)c(C)ccc23)CN1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.

What is the InChIKey of (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?

The InChIKey is XMCWUEGNWPWLHH-VCODQQPBSA-N. The full InChI is InChI=1S/C39H46F3N5O6S2/c1-7-9-10-11-16-46(6)35(49)29-17-26(21-47(29)32(48)20-38(19-25(38)8-2)36(50)45-55(51,52)37(5)14-15-37)53-30-18-28(34-44-31(22-54-34)39(40,41)42)43-33-24(4)23(3)12-13-27(30)33/h7-8,12-13,18,22,25-26,29H,1-2,9-11,14-17,19-21H2,3-6H3,(H,45,50)/t25-,26?,29+,38-/m1/s1.

What are the key properties of (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide?

(2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 801.95 g/mol, XLogP of 6.74, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7,8-dimethyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-1-[2-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-N-hex-5-enyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59154138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).