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

C27H27F2IN4O4S — CID 156808696

IUPACN-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NC2CC2)cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O
InChIInChI=1S/C27H27F2IN4O4S/c1-27(10-11-27)39(37,38)33-22-5-3-4-15(23(22)29)12-16-13-19(25(35)31-18-7-8-18)24(34(2)26(16)36)32-21-9-6-17(30)14-20(21)28/h3-6,9,13-14,18,32-33H,7-8,10-12H2,1-2H3,(H,31,35)
InChIKeyRXYXZBWUKQLVKR-UHFFFAOYSA-N
MW668.50 g/mol
LogP4.79
Rot. Bonds9

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

N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 156808696) has the molecular formula C27H27F2IN4O4S and a molecular weight of 668.50 g/mol. Its IUPAC name is N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID156808696
Molecular FormulaC27H27F2IN4O4S
Molecular Weight668.50 g/mol
Exact Mass668.08
IUPAC NameN-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NC2CC2)cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O
InChIInChI=1S/C27H27F2IN4O4S/c1-27(10-11-27)39(37,38)33-22-5-3-4-15(23(22)29)12-16-13-19(25(35)31-18-7-8-18)24(34(2)26(16)36)32-21-9-6-17(30)14-20(21)28/h3-6,9,13-14,18,32-33H,7-8,10-12H2,1-2H3,(H,31,35)
InChIKeyRXYXZBWUKQLVKR-UHFFFAOYSA-N
XLogP4.79
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.50
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 156808696) is N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NC2CC2)cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c1=O.
What is the InChIKey of N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is RXYXZBWUKQLVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2IN4O4S/c1-27(10-11-27)39(37,38)33-22-5-3-4-15(23(22)29)12-16-13-19(25(35)31-18-7-8-18)24(34(2)26(16)36)32-21-9-6-17(30)14-20(21)28/h3-6,9,13-14,18,32-33H,7-8,10-12H2,1-2H3,(H,31,35).
What are the key properties of N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide?
N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 668.50 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).