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

C28H29N5O5 — CID 139559818

IUPAC2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-27(37)29-14-13-18-8-6-10-20(16-18)25-31-24(22-12-7-15-33(22)32-25)26(36)30-21-11-5-4-9-19(21)17-23(34)35/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,37)(H,30,36)(H,34,35)
InChIKeySILVSKPQKVIEOC-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.34
Rot. Bonds8

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

2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 139559818) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
PubChem CID139559818
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-27(37)29-14-13-18-8-6-10-20(16-18)25-31-24(22-12-7-15-33(22)32-25)26(36)30-21-11-5-4-9-19(21)17-23(34)35/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,37)(H,30,36)(H,34,35)
InChIKeySILVSKPQKVIEOC-UHFFFAOYSA-N
XLogP4.34
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid (CID 139559818) is 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is CC(C)(C)OC(=O)NCCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1.
What is the InChIKey of 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is SILVSKPQKVIEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)38-27(37)29-14-13-18-8-6-10-20(16-18)25-31-24(22-12-7-15-33(22)32-25)26(36)30-21-11-5-4-9-19(21)17-23(34)35/h4-12,15-16H,13-14,17H2,1-3H3,(H,29,37)(H,30,36)(H,34,35).
What are the key properties of 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 515.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139559818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).