ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate

C20H19FN6O2 — CID 58494455

IUPACethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)c2cccn2n1
InChIInChI=1S/C20H19FN6O2/c1-2-29-18(28)12-15(13-5-7-14(21)8-6-13)19-24-20(23-17-9-10-22-25-17)16-4-3-11-27(16)26-19/h3-11,15H,2,12H2,1H3,(H2,22,23,24,25,26)
InChIKeyZCTWMCRLUXHUQH-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.42
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate

ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate (PubChem CID 58494455) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate
PubChem CID58494455
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Nameethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)c2cccn2n1
InChIInChI=1S/C20H19FN6O2/c1-2-29-18(28)12-15(13-5-7-14(21)8-6-13)19-24-20(23-17-9-10-22-25-17)16-4-3-11-27(16)26-19/h3-11,15H,2,12H2,1H3,(H2,22,23,24,25,26)
InChIKeyZCTWMCRLUXHUQH-UHFFFAOYSA-N
XLogP3.42
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate (CID 58494455) is ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate is CCOC(=O)CC(c1ccc(F)cc1)c1nc(Nc2ccn[nH]2)c2cccn2n1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate?
The InChIKey is ZCTWMCRLUXHUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-2-29-18(28)12-15(13-5-7-14(21)8-6-13)19-24-20(23-17-9-10-22-25-17)16-4-3-11-27(16)26-19/h3-11,15H,2,12H2,1H3,(H2,22,23,24,25,26).
What are the key properties of ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate?
ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate has a molecular weight of 394.41 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate is sourced from PubChem (CID 58494455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).