[(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate

C39H36F2N14O4 — CID 90981959

IUPAC[(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate
SMILESCc1cc(Nc2nc(C(OC(=O)CNn3nc(Nc4nc(C(OC(=O)C(C)N)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C39H36F2N14O4/c1-21-18-30(49-48-21)44-35-28-6-4-16-53(28)51-37(46-35)33(24-8-12-26(40)13-9-24)58-32(56)20-43-55-22(2)19-31(50-55)45-36-29-7-5-17-54(29)52-38(47-36)34(59-39(57)23(3)42)25-10-14-27(41)15-11-25/h4-19,23,33-34,43H,20,42H2,1-3H3,(H,45,47,50,52)(H2,44,46,48,49,51)
InChIKeyHQLWWEJEWOGNLL-UHFFFAOYSA-N
MW802.81 g/mol
LogP4.93
Rot. Bonds14

About [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate

[(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate (PubChem CID 90981959) has the molecular formula C39H36F2N14O4 and a molecular weight of 802.81 g/mol. Its IUPAC name is [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate.

Molecular Properties

Compound Name[(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate
PubChem CID90981959
Molecular FormulaC39H36F2N14O4
Molecular Weight802.81 g/mol
Exact Mass802.30
IUPAC Name[(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate
SMILESCc1cc(Nc2nc(C(OC(=O)CNn3nc(Nc4nc(C(OC(=O)C(C)N)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C39H36F2N14O4/c1-21-18-30(49-48-21)44-35-28-6-4-16-53(28)51-37(46-35)33(24-8-12-26(40)13-9-24)58-32(56)20-43-55-22(2)19-31(50-55)45-36-29-7-5-17-54(29)52-38(47-36)34(59-39(57)23(3)42)25-10-14-27(41)15-11-25/h4-19,23,33-34,43H,20,42H2,1-3H3,(H,45,47,50,52)(H2,44,46,48,49,51)
InChIKeyHQLWWEJEWOGNLL-UHFFFAOYSA-N
XLogP4.93
TPSA221.59 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.81
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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

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Related Compounds

ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710523
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710524
US10640495, Example I-118
CID 135226264
US10640495, Example I-142
CID 135226279
US10640495, Example I-275
CID 135226334
US10640495, Example I-204
CID 135230330
US10640495, Example I-203
CID 135230380
US10640495, Example I-126
CID 135230679
ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 25204352
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44622654
2-[(4-fluorophenyl)-(3-pyrrolidin-1-ylpropoxy)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 45101371
2-[(4-fluorophenyl)-[3-(4-methylpiperazin-1-yl)propoxy]methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 45101372

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate?
The IUPAC name of [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate (CID 90981959) is [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate.
What is the SMILES notation for [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate?
The canonical SMILES for [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate is Cc1cc(Nc2nc(C(OC(=O)CNn3nc(Nc4nc(C(OC(=O)C(C)N)c5ccc(F)cc5)nn5cccc45)cc3C)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate?
The InChIKey is HQLWWEJEWOGNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N14O4/c1-21-18-30(49-48-21)44-35-28-6-4-16-53(28)51-37(46-35)33(24-8-12-26(40)13-9-24)58-32(56)20-43-55-22(2)19-31(50-55)45-36-29-7-5-17-54(29)52-38(47-36)34(59-39(57)23(3)42)25-10-14-27(41)15-11-25/h4-19,23,33-34,43H,20,42H2,1-3H3,(H,45,47,50,52)(H2,44,46,48,49,51).
What are the key properties of [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate?
[(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate has a molecular weight of 802.81 g/mol, XLogP of 4.93, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-[4-[[1-[[2-[(4-fluorophenyl)-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methoxy]-2-oxoethyl]amino]-5-methylpyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl] 2-aminopropanoate is sourced from PubChem (CID 90981959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).