N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

C21H24FN7O — CID 144622326

About N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (PubChem CID 144622326) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

• Compound Name: N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
• PubChem CID: 144622326
• Molecular Formula: C21H24FN7O
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.20
• IUPAC Name: N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
• SMILES: C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCC1)Nc1cc(C)[nH]n1
• InChI: InChI=1S/C21H24FN7O/c1-13-9-15-16(25-13)5-6-17(21(15)22)30-12-24-20(29-7-4-8-29)11-18(23-3)26-19-10-14(2)27-28-19/h5-6,9-11,25H,3-4,7-8,12H2,1-2H3,(H2,26,27,28)/b18-11+,24-20+
• InChIKey: XFIDRRQXUXXFNU-UUEVPRNOSA-N
• XLogP: 3.74
• TPSA: 93.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

The IUPAC name of N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (CID 144622326) is N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

What is the SMILES notation for N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

The canonical SMILES for N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCC1)Nc1cc(C)[nH]n1.

What is the InChIKey of N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

The InChIKey is XFIDRRQXUXXFNU-UUEVPRNOSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-13-9-15-16(25-13)5-6-17(21(15)22)30-12-24-20(29-7-4-8-29)11-18(23-3)26-19-10-14(2)27-28-19/h5-6,9-11,25H,3-4,7-8,12H2,1-2H3,(H2,26,27,28)/b18-11+,24-20+.

What are the key properties of N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine has a molecular weight of 409.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144622326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).