ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

C29H30FN5O5 — CID 139576328

IUPACethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)nn2cccc12
InChIInChI=1S/C29H30FN5O5/c1-5-39-23(36)16-18-10-6-7-13-21(18)32-27(37)25-22-14-9-15-35(22)34-26(33-25)20-12-8-11-19(24(20)30)17-31-28(38)40-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,31,38)(H,32,37)
InChIKeyLGDCBFIEEHYJKU-UHFFFAOYSA-N
MW547.59 g/mol
LogP4.92
Rot. Bonds8

About ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (PubChem CID 139576328) has the molecular formula C29H30FN5O5 and a molecular weight of 547.59 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
PubChem CID139576328
Molecular FormulaC29H30FN5O5
Molecular Weight547.59 g/mol
Exact Mass547.22
IUPAC Nameethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)nn2cccc12
InChIInChI=1S/C29H30FN5O5/c1-5-39-23(36)16-18-10-6-7-13-21(18)32-27(37)25-22-14-9-15-35(22)34-26(33-25)20-12-8-11-19(24(20)30)17-31-28(38)40-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,31,38)(H,32,37)
InChIKeyLGDCBFIEEHYJKU-UHFFFAOYSA-N
XLogP4.92
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (CID 139576328) is ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)nn2cccc12.
What is the InChIKey of ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is LGDCBFIEEHYJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5/c1-5-39-23(36)16-18-10-6-7-13-21(18)32-27(37)25-22-14-9-15-35(22)34-26(33-25)20-12-8-11-19(24(20)30)17-31-28(38)40-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,31,38)(H,32,37).
What are the key properties of ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 547.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139576328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).