1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C56H38BrClF4N18O6 — CID 123708188

About 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 123708188) has the molecular formula C56H38BrClF4N18O6 and a molecular weight of 1250.39 g/mol. Its IUPAC name is 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
• PubChem CID: 123708188
• Molecular Formula: C56H38BrClF4N18O6
• Molecular Weight: 1250.39 g/mol
• Exact Mass: 1248.20
• IUPAC Name: 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cncc(Br)n2)c2ccc(C#Cc3ncc(F)c(-c4ccc(-c5cncc(NC(=O)C6CC(F)CN6C(=O)Cn6nc(C(N)=O)c7cc(C#Cc8ncc(F)cn8)ccc76)n5)c(Cl)c4)n3)cc12
• InChI: InChI=1S/C56H38BrClF4N18O6/c57-43-20-66-22-47(71-43)74-56(86)42-15-31(60)24-78(42)49(82)26-80-40-8-2-28(12-35(40)52(76-80)54(64)84)4-10-45-69-18-37(62)50(72-45)29-5-6-33(36(58)13-29)38-19-65-21-46(70-38)73-55(85)41-14-30(59)23-77(41)48(81)25-79-39-7-1-27(11-34(39)51(75-79)53(63)83)3-9-44-67-16-32(61)17-68-44/h1-2,5-8,11-13,16-22,30-31,41-42H,14-15,23-26H2,(H2,63,83)(H2,64,84)(H,70,73,85)(H,71,74,86)
• InChIKey: VCODRXDSAHFRFS-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 323.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.39
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 123708188) is 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cncc(Br)n2)c2ccc(C#Cc3ncc(F)c(-c4ccc(-c5cncc(NC(=O)C6CC(F)CN6C(=O)Cn6nc(C(N)=O)c7cc(C#Cc8ncc(F)cn8)ccc76)n5)c(Cl)c4)n3)cc12.

What is the InChIKey of 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

The InChIKey is VCODRXDSAHFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38BrClF4N18O6/c57-43-20-66-22-47(71-43)74-56(86)42-15-31(60)24-78(42)49(82)26-80-40-8-2-28(12-35(40)52(76-80)54(64)84)4-10-45-69-18-37(62)50(72-45)29-5-6-33(36(58)13-29)38-19-65-21-46(70-38)73-55(85)41-14-30(59)23-77(41)48(81)25-79-39-7-1-27(11-34(39)51(75-79)53(63)83)3-9-44-67-16-32(61)17-68-44/h1-2,5-8,11-13,16-22,30-31,41-42H,14-15,23-26H2,(H2,63,83)(H2,64,84)(H,70,73,85)(H,71,74,86).

What are the key properties of 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 1250.39 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[6-[4-[2-[2-[1-[2-[2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-carbamoylindazol-5-yl]ethynyl]-5-fluoropyrimidin-4-yl]-2-chlorophenyl]pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 123708188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).