(2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate

C38H38F3N7O4 — CID 178181227

About (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate

(2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate (PubChem CID 178181227) has the molecular formula C38H38F3N7O4 and a molecular weight of 713.76 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate
• PubChem CID: 178181227
• Molecular Formula: C38H38F3N7O4
• Molecular Weight: 713.76 g/mol
• Exact Mass: 713.29
• IUPAC Name: (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate
• SMILES: Cc1nn(CCCCCCCC#Cc2ccc(C(=O)OC(=O)C(F)(F)F)nc2)c2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc12
• InChI: InChI=1S/C38H38F3N7O4/c1-24-28-15-14-26(35(49)45-34-21-30-27(23-43-34)19-31(44-30)32-12-10-17-47(32)2)20-33(28)48(46-24)18-9-7-5-3-4-6-8-11-25-13-16-29(42-22-25)36(50)52-37(51)38(39,40)41/h13-16,19-23,32,44H,3-7,9-10,12,17-18H2,1-2H3,(H,43,45,49)/t32-/m1/s1
• InChIKey: YPDSJRNNRBOVSY-JGCGQSQUSA-N
• XLogP: 7.27
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.76
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate (CID 178181227) is (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate is Cc1nn(CCCCCCCC#Cc2ccc(C(=O)OC(=O)C(F)(F)F)nc2)c2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc12.

What is the InChIKey of (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate?

The InChIKey is YPDSJRNNRBOVSY-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H38F3N7O4/c1-24-28-15-14-26(35(49)45-34-21-30-27(23-43-34)19-31(44-30)32-12-10-17-47(32)2)20-33(28)48(46-24)18-9-7-5-3-4-6-8-11-25-13-16-29(42-22-25)36(50)52-37(51)38(39,40)41/h13-16,19-23,32,44H,3-7,9-10,12,17-18H2,1-2H3,(H,43,45,49)/t32-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate?

(2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate has a molecular weight of 713.76 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate is sourced from PubChem (CID 178181227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).