2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C39H37F3N12O2 — CID 70927368

IUPAC2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCn3nc(Nc4nc(C(OCC(C)(C)F)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C39H37F3N12O2/c1-23-19-31(48-47-23)43-35-29-7-5-17-52(29)51-38(45-35)34(26-11-15-28(41)16-12-26)56-22-54-24(2)20-32(49-54)44-36-30-8-6-18-53(30)50-37(46-36)33(55-21-39(3,4)42)25-9-13-27(40)14-10-25/h5-20,33-34H,21-22H2,1-4H3,(H,44,46,49,50)(H2,43,45,47,48,51)
InChIKeyFVWGFRRQHNTBCW-UHFFFAOYSA-N
MW762.80 g/mol
LogP7.69
Rot. Bonds14

About 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 70927368) has the molecular formula C39H37F3N12O2 and a molecular weight of 762.80 g/mol. Its IUPAC name is 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID70927368
Molecular FormulaC39H37F3N12O2
Molecular Weight762.80 g/mol
Exact Mass762.31
IUPAC Name2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(OCn3nc(Nc4nc(C(OCC(C)(C)F)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C39H37F3N12O2/c1-23-19-31(48-47-23)43-35-29-7-5-17-52(29)51-38(45-35)34(26-11-15-28(41)16-12-26)56-22-54-24(2)20-32(49-54)44-36-30-8-6-18-53(30)50-37(46-36)33(55-21-39(3,4)42)25-9-13-27(40)14-10-25/h5-20,33-34H,21-22H2,1-4H3,(H,44,46,49,50)(H2,43,45,47,48,51)
InChIKeyFVWGFRRQHNTBCW-UHFFFAOYSA-N
XLogP7.69
TPSA149.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.80
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 70927368) is 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(OCn3nc(Nc4nc(C(OCC(C)(C)F)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is FVWGFRRQHNTBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N12O2/c1-23-19-31(48-47-23)43-35-29-7-5-17-52(29)51-38(45-35)34(26-11-15-28(41)16-12-26)56-22-54-24(2)20-32(49-54)44-36-30-8-6-18-53(30)50-37(46-36)33(55-21-39(3,4)42)25-9-13-27(40)14-10-25/h5-20,33-34H,21-22H2,1-4H3,(H,44,46,49,50)(H2,43,45,47,48,51).
What are the key properties of 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 762.80 g/mol, XLogP of 7.69, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]-N-[1-[[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]methyl]-5-methylpyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 70927368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).