N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C59H74F3N9O6S — CID 155438241

About N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155438241) has the molecular formula C59H74F3N9O6S and a molecular weight of 1094.36 g/mol. Its IUPAC name is N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155438241
• Molecular Formula: C59H74F3N9O6S
• Molecular Weight: 1094.36 g/mol
• Exact Mass: 1093.54
• IUPAC Name: N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCC3CC4(CCN(CC5CCC(n6cc7cc(NC(=O)c8cccc(C(F)(F)F)n8)c(OC)cc7n6)CC5)CC4)C3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C59H74F3N9O6S/c1-37(63-2)54(73)67-52(40-12-5-4-6-13-40)57(75)70-25-9-17-49(70)56-66-48(36-78-56)53(72)41-14-7-15-44(29-41)77-28-10-11-39-32-58(33-39)23-26-69(27-24-58)34-38-19-21-43(22-20-38)71-35-42-30-47(50(76-3)31-46(42)68-71)65-55(74)45-16-8-18-51(64-45)59(60,61)62/h7-8,14-16,18,29-31,35-40,43,49,52,63H,4-6,9-13,17,19-28,32-34H2,1-3H3,(H,65,74)(H,67,73)/t37-,38?,43?,49-,52-/m0/s1
• InChIKey: BULJXQNNWMYBQB-DSCVBOIRSA-N
• XLogP: 10.82
• TPSA: 172.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.36
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155438241) is N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCC3CC4(CCN(CC5CCC(n6cc7cc(NC(=O)c8cccc(C(F)(F)F)n8)c(OC)cc7n6)CC5)CC4)C3)c2)cs1)C1CCCCC1.

What is the InChIKey of N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is BULJXQNNWMYBQB-DSCVBOIRSA-N. The full InChI is InChI=1S/C59H74F3N9O6S/c1-37(63-2)54(73)67-52(40-12-5-4-6-13-40)57(75)70-25-9-17-49(70)56-66-48(36-78-56)53(72)41-14-7-15-44(29-41)77-28-10-11-39-32-58(33-39)23-26-69(27-24-58)34-38-19-21-43(22-20-38)71-35-42-30-47(50(76-3)31-46(42)68-71)65-55(74)45-16-8-18-51(64-45)59(60,61)62/h7-8,14-16,18,29-31,35-40,43,49,52,63H,4-6,9-13,17,19-28,32-34H2,1-3H3,(H,65,74)(H,67,73)/t37-,38?,43?,49-,52-/m0/s1.

What are the key properties of N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1094.36 g/mol, XLogP of 10.82, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-[3-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]propyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155438241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).