N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H29FN6O5S2 — CID 118189911

About N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 118189911) has the molecular formula C23H29FN6O5S2 and a molecular weight of 552.65 g/mol. Its IUPAC name is N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 118189911
• Molecular Formula: C23H29FN6O5S2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: CCS(C)(=O)=NC(=O)c1cn2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCN(S(C)(=O)=O)C3)c2c1C
• InChI: InChI=1S/C23H29FN6O5S2/c1-5-36(3,32)28-23(31)18-13-30-21(15(18)2)22(25-14-26-30)27-19-9-8-16(24)11-20(19)35-17-7-6-10-29(12-17)37(4,33)34/h8-9,11,13-14,17H,5-7,10,12H2,1-4H3,(H,25,26,27)/t17-,36?/m1/s1
• InChIKey: IDLYEDZOULWUPB-LPRSIBDSSA-N
• XLogP: 2.98
• TPSA: 135.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 118189911) is N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCS(C)(=O)=NC(=O)c1cn2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCN(S(C)(=O)=O)C3)c2c1C.

What is the InChIKey of N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is IDLYEDZOULWUPB-LPRSIBDSSA-N. The full InChI is InChI=1S/C23H29FN6O5S2/c1-5-36(3,32)28-23(31)18-13-30-21(15(18)2)22(25-14-26-30)27-19-9-8-16(24)11-20(19)35-17-7-6-10-29(12-17)37(4,33)34/h8-9,11,13-14,17H,5-7,10,12H2,1-4H3,(H,25,26,27)/t17-,36?/m1/s1.

What are the key properties of N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 118189911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).