4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide

C46H41Cl2F2N11O7 — CID 138636522

About 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide

4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide (PubChem CID 138636522) has the molecular formula C46H41Cl2F2N11O7 and a molecular weight of 968.81 g/mol. Its IUPAC name is 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide
• PubChem CID: 138636522
• Molecular Formula: C46H41Cl2F2N11O7
• Molecular Weight: 968.81 g/mol
• Exact Mass: 967.25
• IUPAC Name: 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide
• SMILES: N#Cc1cc(-c2cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn3nc(C(N)=O)c4ccc(CO)cc43)C3CC3)c2)c2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
• InChI: InChI=1S/C46H41Cl2F2N11O7/c47-32-3-1-2-25(41(32)49)16-54-36(63)18-59(29-7-8-29)39(66)21-61-35-12-24(15-51)10-31(40(35)44(57-61)46(53)68)26-13-27(42(50)33(48)14-26)17-55-37(64)19-58(28-5-6-28)38(65)20-60-34-11-23(22-62)4-9-30(34)43(56-60)45(52)67/h1-4,9-14,28-29,62H,5-8,16-22H2,(H2,52,67)(H2,53,68)(H,54,63)(H,55,64)
• InChIKey: HOXXPDJQHWRRBI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 264.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.81
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide?

The IUPAC name of 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide (CID 138636522) is 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide.

What is the SMILES notation for 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide?

The canonical SMILES for 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide is N#Cc1cc(-c2cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn3nc(C(N)=O)c4ccc(CO)cc43)C3CC3)c2)c2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1.

What is the InChIKey of 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide?

The InChIKey is HOXXPDJQHWRRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41Cl2F2N11O7/c47-32-3-1-2-25(41(32)49)16-54-36(63)18-59(29-7-8-29)39(66)21-61-35-12-24(15-51)10-31(40(35)44(57-61)46(53)68)26-13-27(42(50)33(48)14-26)17-55-37(64)19-58(28-5-6-28)38(65)20-60-34-11-23(22-62)4-9-30(34)43(56-60)45(52)67/h1-4,9-14,28-29,62H,5-8,16-22H2,(H2,52,67)(H2,53,68)(H,54,63)(H,55,64).

What are the key properties of 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide?

4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide has a molecular weight of 968.81 g/mol, XLogP of 3.81, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[2-[[2-[3-carbamoyl-6-(hydroxymethyl)indazol-1-yl]acetyl]-cyclopropylamino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-cyanoindazole-3-carboxamide is sourced from PubChem (CID 138636522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).