2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid

C41H40ClF4N7O5 — CID 163901610

IUPAC2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)cc3)cn3ncnc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C41H40ClF4N7O5/c1-26-31(11-12-34(37(26)42)56-20-19-51-17-15-50(2)16-18-51)36-32(27-7-9-29(43)10-8-27)22-52-38(36)39(47-25-49-52)58-35(40(54)55)21-28-5-3-4-6-33(28)57-23-30-13-14-48-53(30)24-41(44,45)46/h3-14,22,25,35H,15-21,23-24H2,1-2H3,(H,54,55)
InChIKeyQKIIIFAORGMPCL-UHFFFAOYSA-N
MW822.26 g/mol
LogP7.20
Rot. Bonds15

About 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid

2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 163901610) has the molecular formula C41H40ClF4N7O5 and a molecular weight of 822.26 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
PubChem CID163901610
Molecular FormulaC41H40ClF4N7O5
Molecular Weight822.26 g/mol
Exact Mass821.27
IUPAC Name2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCc1c(-c2c(-c3ccc(F)cc3)cn3ncnc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
InChIInChI=1S/C41H40ClF4N7O5/c1-26-31(11-12-34(37(26)42)56-20-19-51-17-15-50(2)16-18-51)36-32(27-7-9-29(43)10-8-27)22-52-38(36)39(47-25-49-52)58-35(40(54)55)21-28-5-3-4-6-33(28)57-23-30-13-14-48-53(30)24-41(44,45)46/h3-14,22,25,35H,15-21,23-24H2,1-2H3,(H,54,55)
InChIKeyQKIIIFAORGMPCL-UHFFFAOYSA-N
XLogP7.20
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.26
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid (CID 163901610) is 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)cc3)cn3ncnc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.
What is the InChIKey of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QKIIIFAORGMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClF4N7O5/c1-26-31(11-12-34(37(26)42)56-20-19-51-17-15-50(2)16-18-51)36-32(27-7-9-29(43)10-8-27)22-52-38(36)39(47-25-49-52)58-35(40(54)55)21-28-5-3-4-6-33(28)57-23-30-13-14-48-53(30)24-41(44,45)46/h3-14,22,25,35H,15-21,23-24H2,1-2H3,(H,54,55).
What are the key properties of 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid?
2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 822.26 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 163901610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).