5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide

C26H29F2IN4O5S — CID 156808804

IUPAC5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C26H29F2IN4O5S/c1-6-39(36,37)32-21-9-7-8-15(22(21)28)12-16-13-18(24(34)31-38-26(2,3)4)23(33(5)25(16)35)30-20-11-10-17(29)14-19(20)27/h7-11,13-14,30,32H,6,12H2,1-5H3,(H,31,34)
InChIKeyMUXRNPAKNHSLBA-UHFFFAOYSA-N
MW674.51 g/mol
LogP4.82
Rot. Bonds9

About 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide

5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide (PubChem CID 156808804) has the molecular formula C26H29F2IN4O5S and a molecular weight of 674.51 g/mol. Its IUPAC name is 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide
PubChem CID156808804
Molecular FormulaC26H29F2IN4O5S
Molecular Weight674.51 g/mol
Exact Mass674.09
IUPAC Name5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C26H29F2IN4O5S/c1-6-39(36,37)32-21-9-7-8-15(22(21)28)12-16-13-18(24(34)31-38-26(2,3)4)23(33(5)25(16)35)30-20-11-10-17(29)14-19(20)27/h7-11,13-14,30,32H,6,12H2,1-5H3,(H,31,34)
InChIKeyMUXRNPAKNHSLBA-UHFFFAOYSA-N
XLogP4.82
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.51
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
The IUPAC name of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide (CID 156808804) is 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide is CCS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NOC(C)(C)C)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F.
What is the InChIKey of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
The InChIKey is MUXRNPAKNHSLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2IN4O5S/c1-6-39(36,37)32-21-9-7-8-15(22(21)28)12-16-13-18(24(34)31-38-26(2,3)4)23(33(5)25(16)35)30-20-11-10-17(29)14-19(20)27/h7-11,13-14,30,32H,6,12H2,1-5H3,(H,31,34).
What are the key properties of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide has a molecular weight of 674.51 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).