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

C30H32FN5O5 — CID 166658033

IUPACethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@H](C)NC(=O)OC(C)(C)C)c2F)nn2cccc12
InChIInChI=1S/C30H32FN5O5/c1-6-40-24(37)17-19-11-7-8-14-22(19)33-28(38)26-23-15-10-16-36(23)35-27(34-26)21-13-9-12-20(25(21)31)18(2)32-29(39)41-30(3,4)5/h7-16,18H,6,17H2,1-5H3,(H,32,39)(H,33,38)/t18-/m0/s1
InChIKeyRAGMIEYNJIETAJ-SFHVURJKSA-N
MW561.61 g/mol
LogP5.48
Rot. Bonds8

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

ethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (PubChem CID 166658033) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
PubChem CID166658033
Molecular FormulaC30H32FN5O5
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC Nameethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@H](C)NC(=O)OC(C)(C)C)c2F)nn2cccc12
InChIInChI=1S/C30H32FN5O5/c1-6-40-24(37)17-19-11-7-8-14-22(19)33-28(38)26-23-15-10-16-36(23)35-27(34-26)21-13-9-12-20(25(21)31)18(2)32-29(39)41-30(3,4)5/h7-16,18H,6,17H2,1-5H3,(H,32,39)(H,33,38)/t18-/m0/s1
InChIKeyRAGMIEYNJIETAJ-SFHVURJKSA-N
XLogP5.48
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (CID 166658033) is ethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@H](C)NC(=O)OC(C)(C)C)c2F)nn2cccc12.
What is the InChIKey of ethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is RAGMIEYNJIETAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-6-40-24(37)17-19-11-7-8-14-22(19)33-28(38)26-23-15-10-16-36(23)35-27(34-26)21-13-9-12-20(25(21)31)18(2)32-29(39)41-30(3,4)5/h7-16,18H,6,17H2,1-5H3,(H,32,39)(H,33,38)/t18-/m0/s1.
What are the key properties of ethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[2-[2-fluoro-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 561.61 g/mol, XLogP of 5.48, 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-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 166658033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).