6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide

C49H54Cl2F2N10O6 — CID 138636608

About 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide

6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636608) has the molecular formula C49H54Cl2F2N10O6 and a molecular weight of 987.94 g/mol. Its IUPAC name is 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 138636608
• Molecular Formula: C49H54Cl2F2N10O6
• Molecular Weight: 987.94 g/mol
• Exact Mass: 986.36
• IUPAC Name: 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CCCC(C)N(CC(=O)NCc1ccc(-c2ccc3c(C(N)=O)nn(CC(=O)N(CC(=O)NCc4cccc(Cl)c4F)C(C)CC(C)C)c3c2)c(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
• InChI: InChI=1S/C49H54Cl2F2N10O6/c1-6-10-28(4)60(41(66)25-62-37-14-8-7-12-34(37)46(58-62)48(54)68)23-39(64)57-22-32-16-17-33(43(51)45(32)53)30-15-18-35-38(20-30)63(59-47(35)49(55)69)26-42(67)61(29(5)19-27(2)3)24-40(65)56-21-31-11-9-13-36(50)44(31)52/h7-9,11-18,20,27-29H,6,10,19,21-26H2,1-5H3,(H2,54,68)(H2,55,69)(H,56,65)(H,57,64)
• InChIKey: WVDNKGBLOIDNIB-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 220.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.94
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636608) is 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide is CCCC(C)N(CC(=O)NCc1ccc(-c2ccc3c(C(N)=O)nn(CC(=O)N(CC(=O)NCc4cccc(Cl)c4F)C(C)CC(C)C)c3c2)c(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.

What is the InChIKey of 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is WVDNKGBLOIDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54Cl2F2N10O6/c1-6-10-28(4)60(41(66)25-62-37-14-8-7-12-34(37)46(58-62)48(54)68)23-39(64)57-22-32-16-17-33(43(51)45(32)53)30-15-18-35-38(20-30)63(59-47(35)49(55)69)26-42(67)61(29(5)19-27(2)3)24-40(65)56-21-31-11-9-13-36(50)44(31)52/h7-9,11-18,20,27-29H,6,10,19,21-26H2,1-5H3,(H2,54,68)(H2,55,69)(H,56,65)(H,57,64).

What are the key properties of 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide?

6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 987.94 g/mol, XLogP of 6.75, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-pentan-2-ylamino]acetyl]amino]methyl]-2-chloro-3-fluorophenyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-methylpentan-2-yl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).