2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid

C37H39F3N8O7 — CID 135390080

IUPAC2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)NC(C)C(=O)NCCOCCCOCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F3N8O7/c1-22-18-41-21-48(22)29-15-25(14-26(16-29)37(38,39)40)35(52)45-28-6-3-5-24(13-28)19-43-27-7-8-30-31(17-27)46-47-33(30)36(53)44-23(2)34(51)42-9-12-54-10-4-11-55-20-32(49)50/h3,5-8,13-18,21,23,43H,4,9-12,19-20H2,1-2H3,(H,42,51)(H,44,53)(H,45,52)(H,46,47)(H,49,50)
InChIKeyPXSPBBZUBRAIEB-UHFFFAOYSA-N
MW764.76 g/mol
LogP4.68
Rot. Bonds18

About 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid

2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid (PubChem CID 135390080) has the molecular formula C37H39F3N8O7 and a molecular weight of 764.76 g/mol. Its IUPAC name is 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid
PubChem CID135390080
Molecular FormulaC37H39F3N8O7
Molecular Weight764.76 g/mol
Exact Mass764.29
IUPAC Name2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid
SMILESCc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)NC(C)C(=O)NCCOCCCOCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H39F3N8O7/c1-22-18-41-21-48(22)29-15-25(14-26(16-29)37(38,39)40)35(52)45-28-6-3-5-24(13-28)19-43-27-7-8-30-31(17-27)46-47-33(30)36(53)44-23(2)34(51)42-9-12-54-10-4-11-55-20-32(49)50/h3,5-8,13-18,21,23,43H,4,9-12,19-20H2,1-2H3,(H,42,51)(H,44,53)(H,45,52)(H,46,47)(H,49,50)
InChIKeyPXSPBBZUBRAIEB-UHFFFAOYSA-N
XLogP4.68
TPSA201.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.76
LogP ≤ 54.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid?
The IUPAC name of 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid (CID 135390080) is 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid is Cc1cncn1-c1cc(C(=O)Nc2cccc(CNc3ccc4c(C(=O)NC(C)C(=O)NCCOCCCOCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid?
The InChIKey is PXSPBBZUBRAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N8O7/c1-22-18-41-21-48(22)29-15-25(14-26(16-29)37(38,39)40)35(52)45-28-6-3-5-24(13-28)19-43-27-7-8-30-31(17-27)46-47-33(30)36(53)44-23(2)34(51)42-9-12-54-10-4-11-55-20-32(49)50/h3,5-8,13-18,21,23,43H,4,9-12,19-20H2,1-2H3,(H,42,51)(H,44,53)(H,45,52)(H,46,47)(H,49,50).
What are the key properties of 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid?
2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid has a molecular weight of 764.76 g/mol, XLogP of 4.68, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[[6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carbonyl]amino]propanoylamino]ethoxy]propoxy]acetic acid is sourced from PubChem (CID 135390080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).