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

C30H33N5O5 — CID 139560832

IUPACethyl 2-[2-[[2-[3-[2-[(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(CCNC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5/c1-5-39-25(36)19-21-11-6-7-13-23(21)32-28(37)26-24-14-9-17-35(24)34-27(33-26)22-12-8-10-20(18-22)15-16-31-29(38)40-30(2,3)4/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,31,38)(H,32,37)
InChIKeyVDJHSEIZJLEQFB-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.82
Rot. Bonds9

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

ethyl 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (PubChem CID 139560832) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[2-[(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-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
PubChem CID139560832
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Nameethyl 2-[2-[[2-[3-[2-[(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(CCNC(=O)OC(C)(C)C)c2)nn2cccc12
InChIInChI=1S/C30H33N5O5/c1-5-39-25(36)19-21-11-6-7-13-23(21)32-28(37)26-24-14-9-17-35(24)34-27(33-26)22-12-8-10-20(18-22)15-16-31-29(38)40-30(2,3)4/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,31,38)(H,32,37)
InChIKeyVDJHSEIZJLEQFB-UHFFFAOYSA-N
XLogP4.82
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-[2-[(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-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (CID 139560832) is ethyl 2-[2-[[2-[3-[2-[(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-[3-[2-[(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-[3-[2-[(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(CCNC(=O)OC(C)(C)C)c2)nn2cccc12.
What is the InChIKey of ethyl 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is VDJHSEIZJLEQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-5-39-25(36)19-21-11-6-7-13-23(21)32-28(37)26-24-14-9-17-35(24)34-27(33-26)22-12-8-10-20(18-22)15-16-31-29(38)40-30(2,3)4/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,31,38)(H,32,37).
What are the key properties of ethyl 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[2-[3-[2-[(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 543.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-[2-[(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 139560832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).