ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C32H37F3N8O4 — CID 164972629

IUPACethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCC#CC(=O)CCC(=O)N1CCN(Cc2cc3c(N4CCCCC4)nc(-c4cnc(NC(=O)OCC)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C32H37F3N8O4/c1-3-8-23(44)9-10-28(45)41-15-13-40(14-16-41)20-22-17-26-30(42-11-6-5-7-12-42)38-29(39-43(26)21-22)24-19-36-27(37-31(46)47-4-2)18-25(24)32(33,34)35/h17-19,21H,4-7,9-16,20H2,1-2H3,(H,36,37,46)
InChIKeyCMIIEZLFVVAQNG-UHFFFAOYSA-N
MW654.69 g/mol
LogP4.39
Rot. Bonds9

About ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 164972629) has the molecular formula C32H37F3N8O4 and a molecular weight of 654.69 g/mol. Its IUPAC name is ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID164972629
Molecular FormulaC32H37F3N8O4
Molecular Weight654.69 g/mol
Exact Mass654.29
IUPAC Nameethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCC#CC(=O)CCC(=O)N1CCN(Cc2cc3c(N4CCCCC4)nc(-c4cnc(NC(=O)OCC)cc4C(F)(F)F)nn3c2)CC1
InChIInChI=1S/C32H37F3N8O4/c1-3-8-23(44)9-10-28(45)41-15-13-40(14-16-41)20-22-17-26-30(42-11-6-5-7-12-42)38-29(39-43(26)21-22)24-19-36-27(37-31(46)47-4-2)18-25(24)32(33,34)35/h17-19,21H,4-7,9-16,20H2,1-2H3,(H,36,37,46)
InChIKeyCMIIEZLFVVAQNG-UHFFFAOYSA-N
XLogP4.39
TPSA125.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.69
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 164972629) is ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is CC#CC(=O)CCC(=O)N1CCN(Cc2cc3c(N4CCCCC4)nc(-c4cnc(NC(=O)OCC)cc4C(F)(F)F)nn3c2)CC1.
What is the InChIKey of ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is CMIIEZLFVVAQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O4/c1-3-8-23(44)9-10-28(45)41-15-13-40(14-16-41)20-22-17-26-30(42-11-6-5-7-12-42)38-29(39-43(26)21-22)24-19-36-27(37-31(46)47-4-2)18-25(24)32(33,34)35/h17-19,21H,4-7,9-16,20H2,1-2H3,(H,36,37,46).
What are the key properties of ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 654.69 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 164972629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).