4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide

C47H47Cl2F2N11O7 — CID 138636509

About 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide

4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636509) has the molecular formula C47H47Cl2F2N11O7 and a molecular weight of 986.86 g/mol. Its IUPAC name is 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 138636509
• Molecular Formula: C47H47Cl2F2N11O7
• Molecular Weight: 986.86 g/mol
• Exact Mass: 985.30
• IUPAC Name: 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: COC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3c(-c4cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn5nc(C(N)=O)c6ccccc65)C5CC(N)C5)c4)cccc32)C1
• InChI: InChI=1S/C47H47Cl2F2N11O7/c1-69-30-16-29(17-30)60(21-37(63)55-18-24-6-4-9-33(48)42(24)50)40(66)23-62-36-11-5-8-31(41(36)45(58-62)47(54)68)25-12-26(43(51)34(49)13-25)19-56-38(64)20-59(28-14-27(52)15-28)39(65)22-61-35-10-3-2-7-32(35)44(57-61)46(53)67/h2-13,27-30H,14-23,52H2,1H3,(H2,53,67)(H2,54,68)(H,55,63)(H,56,64)
• InChIKey: UOFWJOFPHIAEPU-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 255.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.86
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636509) is 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is COC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3c(-c4cc(Cl)c(F)c(CNC(=O)CN(C(=O)Cn5nc(C(N)=O)c6ccccc65)C5CC(N)C5)c4)cccc32)C1.

What is the InChIKey of 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is UOFWJOFPHIAEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47Cl2F2N11O7/c1-69-30-16-29(17-30)60(21-37(63)55-18-24-6-4-9-33(48)42(24)50)40(66)23-62-36-11-5-8-31(41(36)45(58-62)47(54)68)25-12-26(43(51)34(49)13-25)19-56-38(64)20-59(28-14-27(52)15-28)39(65)22-61-35-10-3-2-7-32(35)44(57-61)46(53)67/h2-13,27-30H,14-23,52H2,1H3,(H2,53,67)(H2,54,68)(H,55,63)(H,56,64).

What are the key properties of 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?

4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 986.86 g/mol, XLogP of 3.79, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[2-[(3-aminocyclobutyl)-[2-(3-carbamoylindazol-1-yl)acetyl]amino]acetyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-methoxycyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).