N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide

C58H53F6N13O2 — CID 123372998

About N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide

N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 123372998) has the molecular formula C58H53F6N13O2 and a molecular weight of 1078.14 g/mol. Its IUPAC name is N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123372998
• Molecular Formula: C58H53F6N13O2
• Molecular Weight: 1078.14 g/mol
• Exact Mass: 1077.43
• IUPAC Name: N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
• SMILES: Nc1nc2[nH]ccc2cc1C#Cc1ccnc(NC(=O)c2ccc(CN3CCN(CCCCN4CCN(Cc5ccc(C(=O)Nc6cc(C#Cc7cncc8[nH]ccc78)ccn6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C58H53F6N13O2/c59-57(60,61)48-32-42(55(78)71-51-29-38(11-15-68-51)3-5-40-31-41-13-17-70-54(41)73-53(40)65)7-9-45(48)36-76-25-21-74(22-26-76)19-1-2-20-75-23-27-77(28-24-75)37-46-10-8-43(33-49(46)58(62,63)64)56(79)72-52-30-39(12-16-69-52)4-6-44-34-66-35-50-47(44)14-18-67-50/h7-18,29-35,67H,1-2,19-28,36-37H2,(H3,65,70,73)(H,68,71,78)(H,69,72,79)
• InChIKey: CVOPZGWUASVGNS-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 180.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.14
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide (CID 123372998) is N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide is Nc1nc2[nH]ccc2cc1C#Cc1ccnc(NC(=O)c2ccc(CN3CCN(CCCCN4CCN(Cc5ccc(C(=O)Nc6cc(C#Cc7cncc8[nH]ccc78)ccn6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is CVOPZGWUASVGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53F6N13O2/c59-57(60,61)48-32-42(55(78)71-51-29-38(11-15-68-51)3-5-40-31-41-13-17-70-54(41)73-53(40)65)7-9-45(48)36-76-25-21-74(22-26-76)19-1-2-20-75-23-27-77(28-24-75)37-46-10-8-43(33-49(46)58(62,63)64)56(79)72-52-30-39(12-16-69-52)4-6-44-34-66-35-50-47(44)14-18-67-50/h7-18,29-35,67H,1-2,19-28,36-37H2,(H3,65,70,73)(H,68,71,78)(H,69,72,79).

What are the key properties of N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?

N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1078.14 g/mol, XLogP of 8.87, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-[[4-[4-[4-[[4-[[4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-2-pyridinyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123372998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).