methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

C21H17N7O3 — CID 146249268

IUPACmethyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCOC(=O)c1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12
InChIInChI=1S/C21H17N7O3/c1-13-9-14(3-4-17(13)31-15-5-7-27-18(10-15)22-11-24-27)26-20-19-16(21(29)30-2)6-8-28(19)25-12-23-20/h3-12H,1-2H3,(H,23,25,26)
InChIKeyVJNWILUUHKXJSR-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.40
Rot. Bonds5

About methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (PubChem CID 146249268) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
PubChem CID146249268
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Namemethyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCOC(=O)c1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12
InChIInChI=1S/C21H17N7O3/c1-13-9-14(3-4-17(13)31-15-5-7-27-18(10-15)22-11-24-27)26-20-19-16(21(29)30-2)6-8-28(19)25-12-23-20/h3-12H,1-2H3,(H,23,25,26)
InChIKeyVJNWILUUHKXJSR-UHFFFAOYSA-N
XLogP3.40
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The IUPAC name of methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (CID 146249268) is methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The canonical SMILES for methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is COC(=O)c1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12.
What is the InChIKey of methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The InChIKey is VJNWILUUHKXJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3/c1-13-9-14(3-4-17(13)31-15-5-7-27-18(10-15)22-11-24-27)26-20-19-16(21(29)30-2)6-8-28(19)25-12-23-20/h3-12H,1-2H3,(H,23,25,26).
What are the key properties of methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 146249268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).