acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one

C19H23FIN5O5 — CID 77218116

IUPACacetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one
SMILESCC(=O)O.CC(N)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C17H19FIN5O3.C2H4O2/c1-9(20)17(27)7-24(8-17)16(26)15-13(6-14(25)23(2)22-15)21-12-4-3-10(19)5-11(12)18;1-2(3)4/h3-6,9,21,27H,7-8,20H2,1-2H3;1H3,(H,3,4)
InChIKeyHQWNOFSZRJHWDU-UHFFFAOYSA-N
MW547.33 g/mol
LogP0.89
Rot. Bonds4

About acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one

acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one (PubChem CID 77218116) has the molecular formula C19H23FIN5O5 and a molecular weight of 547.33 g/mol. Its IUPAC name is acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one.

Molecular Properties

Compound Nameacetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one
PubChem CID77218116
Molecular FormulaC19H23FIN5O5
Molecular Weight547.33 g/mol
Exact Mass547.07
IUPAC Nameacetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one
SMILESCC(=O)O.CC(N)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C17H19FIN5O3.C2H4O2/c1-9(20)17(27)7-24(8-17)16(26)15-13(6-14(25)23(2)22-15)21-12-4-3-10(19)5-11(12)18;1-2(3)4/h3-6,9,21,27H,7-8,20H2,1-2H3;1H3,(H,3,4)
InChIKeyHQWNOFSZRJHWDU-UHFFFAOYSA-N
XLogP0.89
TPSA150.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.33
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one?
The IUPAC name of acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one (CID 77218116) is acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one.
What is the SMILES notation for acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one?
The canonical SMILES for acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one is CC(=O)O.CC(N)C1(O)CN(C(=O)c2nn(C)c(=O)cc2Nc2ccc(I)cc2F)C1.
What is the InChIKey of acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one?
The InChIKey is HQWNOFSZRJHWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FIN5O3.C2H4O2/c1-9(20)17(27)7-24(8-17)16(26)15-13(6-14(25)23(2)22-15)21-12-4-3-10(19)5-11(12)18;1-2(3)4/h3-6,9,21,27H,7-8,20H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one?
acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one has a molecular weight of 547.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[3-(1-aminoethyl)-3-hydroxyazetidine-1-carbonyl]-5-(2-fluoro-4-iodoanilino)-2-methylpyridazin-3-one is sourced from PubChem (CID 77218116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).