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

C22H27FN6O5S2 — CID 118189898

About N-[dimethyl(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-[dimethyl(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 118189898) has the molecular formula C22H27FN6O5S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[dimethyl(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-[dimethyl(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: 118189898
• Molecular Formula: C22H27FN6O5S2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.15
• IUPAC Name: N-[dimethyl(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: Cc1c(C(=O)N=S(C)(C)=O)cn2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCN(S(C)(=O)=O)C3)c12
• InChI: InChI=1S/C22H27FN6O5S2/c1-14-17(22(30)27-35(2,3)31)12-29-20(14)21(24-13-25-29)26-18-8-7-15(23)10-19(18)34-16-6-5-9-28(11-16)36(4,32)33/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,24,25,26)/t16-/m1/s1
• InChIKey: RINXTKLAJXXIBQ-MRXNPFEDSA-N
• XLogP: 2.59
• TPSA: 135.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(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-[dimethyl(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 118189898) is N-[dimethyl(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-[dimethyl(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-[dimethyl(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 Cc1c(C(=O)N=S(C)(C)=O)cn2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCN(S(C)(=O)=O)C3)c12.

What is the InChIKey of N-[dimethyl(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 RINXTKLAJXXIBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27FN6O5S2/c1-14-17(22(30)27-35(2,3)31)12-29-20(14)21(24-13-25-29)26-18-8-7-15(23)10-19(18)34-16-6-5-9-28(11-16)36(4,32)33/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,24,25,26)/t16-/m1/s1.

What are the key properties of N-[dimethyl(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-[dimethyl(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 538.63 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dimethyl(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 118189898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).