1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C30H29FN8O4S — CID 139292730

About 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 139292730) has the molecular formula C30H29FN8O4S and a molecular weight of 616.68 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 139292730
• Molecular Formula: C30H29FN8O4S
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.20
• IUPAC Name: 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: C=Nc1cc(S(C)=O)ccc1/C(=C\C)NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c2cc(-c3ccnnc3)ccc21
• InChI: InChI=1S/C30H29FN8O4S/c1-4-23(21-7-6-20(44(3)43)13-24(21)33-2)36-30(42)26-12-19(31)15-38(26)27(40)16-39-25-8-5-17(18-9-10-34-35-14-18)11-22(25)28(37-39)29(32)41/h4-11,13-14,19,26H,2,12,15-16H2,1,3H3,(H2,32,41)(H,36,42)/b23-4+
• InChIKey: HVRZVYNHVYHCNR-QFSHWATDSA-N
• XLogP: 2.78
• TPSA: 165.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 139292730) is 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is C=Nc1cc(S(C)=O)ccc1/C(=C\C)NC(=O)C1CC(F)CN1C(=O)Cn1nc(C(N)=O)c2cc(-c3ccnnc3)ccc21.

What is the InChIKey of 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is HVRZVYNHVYHCNR-QFSHWATDSA-N. The full InChI is InChI=1S/C30H29FN8O4S/c1-4-23(21-7-6-20(44(3)43)13-24(21)33-2)36-30(42)26-12-19(31)15-38(26)27(40)16-39-25-8-5-17(18-9-10-34-35-14-18)11-22(25)28(37-39)29(32)41/h4-11,13-14,19,26H,2,12,15-16H2,1,3H3,(H2,32,41)(H,36,42)/b23-4+.

What are the key properties of 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-fluoro-2-[[(E)-1-[2-(methylideneamino)-4-methylsulfinylphenyl]prop-1-enyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 139292730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).