ethane;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

C45H55F3N12O2 — CID 143921372

IUPACethane;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
SMILESCC.CC.CC.Cc1cc(Nc2nc(C(OCn3nc(Nc4nc(C(OCC(C)(C)F)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C39H37F3N12O2.3C2H6/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;3*1-2/h5-20,33-34H,21-22H2,1-4H3,(H,44,46,49,50)(H2,43,45,47,48,51);3*1-2H3
InChIKeyNGKRACBXLATPRS-UHFFFAOYSA-N
MW853.01 g/mol
LogP10.77
Rot. Bonds14

About ethane;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

ethane;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 143921372) has the molecular formula C45H55F3N12O2 and a molecular weight of 853.01 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID143921372
Molecular FormulaC45H55F3N12O2
Molecular Weight853.01 g/mol
Exact Mass852.45
IUPAC Nameethane;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
SMILESCC.CC.CC.Cc1cc(Nc2nc(C(OCn3nc(Nc4nc(C(OCC(C)(C)F)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C39H37F3N12O2.3C2H6/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;3*1-2/h5-20,33-34H,21-22H2,1-4H3,(H,44,46,49,50)(H2,43,45,47,48,51);3*1-2H3
InChIKeyNGKRACBXLATPRS-UHFFFAOYSA-N
XLogP10.77
TPSA149.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.01
LogP ≤ 510.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze ethane;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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1H-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 92132733
US9815842, Example 65
CID 118540077
N-[1-[(1R)-1-(3-fluorophenyl)ethyl]indazol-5-yl]-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440843
N-[1-[(1S)-1-(3-fluorophenyl)ethyl]indazol-5-yl]-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440844
N-(6-fluoro-1H-indazol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127028015
N-(5-fluoro-1H-indazol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127028016
N-(4-fluoro-1H-indazol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127028017
N-(1H-indol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127028337
N-(1H-indazol-3-yl)-7,7-dimethyl-2-(2H-triazol-4-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127028993
N-(1H-indazol-3-yl)-7,7-dimethyl-2-(1H-pyrazol-5-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 127028995
US10640495, Example I-118
CID 135226264
US10640495, Example I-142
CID 135226279

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 143921372) is ethane;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 ethane;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 ethane;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 CC.CC.CC.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 ethane;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 NGKRACBXLATPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N12O2.3C2H6/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;3*1-2/h5-20,33-34H,21-22H2,1-4H3,(H,44,46,49,50)(H2,43,45,47,48,51);3*1-2H3.
What are the key properties of ethane;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?
ethane;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 853.01 g/mol, XLogP of 10.77, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 143921372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).