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

C28H31F2IN4O5S — CID 156808968

IUPAC2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOC(C)(C)C)cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O
InChIInChI=1S/C28H31F2IN4O5S/c1-27(2,3)40-33-25(36)19-14-17(26(37)35(5)24(19)32-21-10-9-18(31)15-20(21)29)13-16-7-6-8-22(23(16)30)34-41(38,39)28(4)11-12-28/h6-10,14-15,32,34H,11-13H2,1-5H3,(H,33,36)
InChIKeyGRZCUOLWBQKOEY-UHFFFAOYSA-N
MW700.55 g/mol
LogP5.36
Rot. Bonds9

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

2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide (PubChem CID 156808968) has the molecular formula C28H31F2IN4O5S and a molecular weight of 700.55 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide
PubChem CID156808968
Molecular FormulaC28H31F2IN4O5S
Molecular Weight700.55 g/mol
Exact Mass700.10
IUPAC Name2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOC(C)(C)C)cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O
InChIInChI=1S/C28H31F2IN4O5S/c1-27(2,3)40-33-25(36)19-14-17(26(37)35(5)24(19)32-21-10-9-18(31)15-20(21)29)13-16-7-6-8-22(23(16)30)34-41(38,39)28(4)11-12-28/h6-10,14-15,32,34H,11-13H2,1-5H3,(H,33,36)
InChIKeyGRZCUOLWBQKOEY-UHFFFAOYSA-N
XLogP5.36
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.55
LogP ≤ 55.36
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 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide (CID 156808968) is 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC(C)(C)C)cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
The InChIKey is GRZCUOLWBQKOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2IN4O5S/c1-27(2,3)40-33-25(36)19-14-17(26(37)35(5)24(19)32-21-10-9-18(31)15-20(21)29)13-16-7-6-8-22(23(16)30)34-41(38,39)28(4)11-12-28/h6-10,14-15,32,34H,11-13H2,1-5H3,(H,33,36).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide has a molecular weight of 700.55 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).