5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

C47H44ClF2N11O8 — CID 138636616

About 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636616) has the molecular formula C47H44ClF2N11O8 and a molecular weight of 964.39 g/mol. Its IUPAC name is 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 138636616
• Molecular Formula: C47H44ClF2N11O8
• Molecular Weight: 964.39 g/mol
• Exact Mass: 963.30
• IUPAC Name: 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
• SMILES: C[C@H](CO)N(CC(=O)NCc1cc(CC(=O)c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)cc(C#N)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
• InChI: InChI=1S/C47H44ClF2N11O8/c1-25(24-62)58(40(66)22-60-35-8-3-2-6-32(35)44(56-60)46(52)68)20-38(64)55-19-30-14-26(13-29(17-51)42(30)49)15-37(63)27-9-12-36-33(16-27)45(47(53)69)57-61(36)23-41(67)59(31-10-11-31)21-39(65)54-18-28-5-4-7-34(48)43(28)50/h2-9,12-14,16,25,31,62H,10-11,15,18-24H2,1H3,(H2,52,68)(H2,53,69)(H,54,65)(H,55,64)/t25-/m1/s1
• InChIKey: RXHDXVLRFKHDGH-RUZDIDTESA-N
• XLogP: 2.65
• TPSA: 281.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.39
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (CID 138636616) is 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

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

The canonical SMILES for 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is C[C@H](CO)N(CC(=O)NCc1cc(CC(=O)c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)cc(C#N)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.

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

The InChIKey is RXHDXVLRFKHDGH-RUZDIDTESA-N. The full InChI is InChI=1S/C47H44ClF2N11O8/c1-25(24-62)58(40(66)22-60-35-8-3-2-6-32(35)44(56-60)46(52)68)20-38(64)55-19-30-14-26(13-29(17-51)42(30)49)15-37(63)27-9-12-36-33(16-27)45(47(53)69)57-61(36)23-41(67)59(31-10-11-31)21-39(65)54-18-28-5-4-7-34(48)43(28)50/h2-9,12-14,16,25,31,62H,10-11,15,18-24H2,1H3,(H2,52,68)(H2,53,69)(H,54,65)(H,55,64)/t25-/m1/s1.

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

5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 964.39 g/mol, XLogP of 2.65, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[[2-[[2-(3-carbamoylindazol-1-yl)acetyl]-[(2R)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]-5-cyano-4-fluorophenyl]acetyl]-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).