1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one

C20H19FN4O — CID 155667178

IUPAC1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2c3ccc(-c4cccc(F)c4)cc3nn2C)C1
InChIInChI=1S/C20H19FN4O/c1-3-19(26)25-11-16(12-25)22-20-17-8-7-14(10-18(17)23-24(20)2)13-5-4-6-15(21)9-13/h3-10,16,22H,1,11-12H2,2H3
InChIKeyTYSODSZMAFMYAS-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.19
Rot. Bonds4

About 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 155667178) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID155667178
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2c3ccc(-c4cccc(F)c4)cc3nn2C)C1
InChIInChI=1S/C20H19FN4O/c1-3-19(26)25-11-16(12-25)22-20-17-8-7-14(10-18(17)23-24(20)2)13-5-4-6-15(21)9-13/h3-10,16,22H,1,11-12H2,2H3
InChIKeyTYSODSZMAFMYAS-UHFFFAOYSA-N
XLogP3.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 155667178) is 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2c3ccc(-c4cccc(F)c4)cc3nn2C)C1.
What is the InChIKey of 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is TYSODSZMAFMYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c1-3-19(26)25-11-16(12-25)22-20-17-8-7-14(10-18(17)23-24(20)2)13-5-4-6-15(21)9-13/h3-10,16,22H,1,11-12H2,2H3.
What are the key properties of 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 350.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3-fluorophenyl)-2-methylindazol-3-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155667178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).