acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C20H23N7O4 — CID 162333508

IUPACacetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(Nc3ccc(OC)nn3)c3ncnn3c2)C1.CC(=O)O
InChIInChI=1S/C18H19N7O2.C2H4O2/c1-3-17(26)24-7-6-12(9-24)13-8-14(18-19-11-20-25(18)10-13)21-15-4-5-16(27-2)23-22-15;1-2(3)4/h3-5,8,10-12H,1,6-7,9H2,2H3,(H,21,22);1H3,(H,3,4)
InChIKeyTUNZZLZCUXEJDG-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.86
Rot. Bonds5

About acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162333508) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nameacetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162333508
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Nameacetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(Nc3ccc(OC)nn3)c3ncnn3c2)C1.CC(=O)O
InChIInChI=1S/C18H19N7O2.C2H4O2/c1-3-17(26)24-7-6-12(9-24)13-8-14(18-19-11-20-25(18)10-13)21-15-4-5-16(27-2)23-22-15;1-2(3)4/h3-5,8,10-12H,1,6-7,9H2,2H3,(H,21,22);1H3,(H,3,4)
InChIKeyTUNZZLZCUXEJDG-UHFFFAOYSA-N
XLogP1.86
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 162333508) is acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(Nc3ccc(OC)nn3)c3ncnn3c2)C1.CC(=O)O.
What is the InChIKey of acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is TUNZZLZCUXEJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2.C2H4O2/c1-3-17(26)24-7-6-12(9-24)13-8-14(18-19-11-20-25(18)10-13)21-15-4-5-16(27-2)23-22-15;1-2(3)4/h3-5,8,10-12H,1,6-7,9H2,2H3,(H,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 425.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[3-[8-[(6-methoxypyridazin-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162333508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).