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

C29H31N5O5 — CID 139576676

IUPACethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2cccn2n1
InChIInChI=1S/C29H31N5O5/c1-5-38-24(35)17-20-11-6-7-13-22(20)31-27(36)26-32-25(23-14-9-15-34(23)33-26)21-12-8-10-19(16-21)18-30-28(37)39-29(2,3)4/h6-16H,5,17-18H2,1-4H3,(H,30,37)(H,31,36)
InChIKeyTZFRVMGUNJPYLD-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.78
Rot. Bonds8

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

ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate (PubChem CID 139576676) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
PubChem CID139576676
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Nameethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2cccn2n1
InChIInChI=1S/C29H31N5O5/c1-5-38-24(35)17-20-11-6-7-13-22(20)31-27(36)26-32-25(23-14-9-15-34(23)33-26)21-12-8-10-19(16-21)18-30-28(37)39-29(2,3)4/h6-16H,5,17-18H2,1-4H3,(H,30,37)(H,31,36)
InChIKeyTZFRVMGUNJPYLD-UHFFFAOYSA-N
XLogP4.78
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate (CID 139576676) is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2cccn2n1.
What is the InChIKey of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is TZFRVMGUNJPYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-5-38-24(35)17-20-11-6-7-13-22(20)31-27(36)26-32-25(23-14-9-15-34(23)33-26)21-12-8-10-19(16-21)18-30-28(37)39-29(2,3)4/h6-16H,5,17-18H2,1-4H3,(H,30,37)(H,31,36).
What are the key properties of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 529.60 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139576676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).