6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide

C26H35IN3O6PS — CID 123176740

IUPAC6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
SMILESCCc1ccc(-c2oc3nc(N(CCCCCOP(C)(=O)CC)S(C)(=O)=O)c(I)cc3c2C(=O)NC)cc1
InChIInChI=1S/C26H35IN3O6PS/c1-6-18-11-13-19(14-12-18)23-22(25(31)28-3)20-17-21(27)24(29-26(20)36-23)30(38(5,33)34)15-9-8-10-16-35-37(4,32)7-2/h11-14,17H,6-10,15-16H2,1-5H3,(H,28,31)
InChIKeyBHWXLWIIBLLMCU-UHFFFAOYSA-N
MW675.53 g/mol
LogP5.90
Rot. Bonds13

About 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide

6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 123176740) has the molecular formula C26H35IN3O6PS and a molecular weight of 675.53 g/mol. Its IUPAC name is 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
PubChem CID123176740
Molecular FormulaC26H35IN3O6PS
Molecular Weight675.53 g/mol
Exact Mass675.10
IUPAC Name6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
SMILESCCc1ccc(-c2oc3nc(N(CCCCCOP(C)(=O)CC)S(C)(=O)=O)c(I)cc3c2C(=O)NC)cc1
InChIInChI=1S/C26H35IN3O6PS/c1-6-18-11-13-19(14-12-18)23-22(25(31)28-3)20-17-21(27)24(29-26(20)36-23)30(38(5,33)34)15-9-8-10-16-35-37(4,32)7-2/h11-14,17H,6-10,15-16H2,1-5H3,(H,28,31)
InChIKeyBHWXLWIIBLLMCU-UHFFFAOYSA-N
XLogP5.90
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052454
6-[ethyl(methylsulfonyl)amino]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 129202728
6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid
CID 76679467
5-ethyl-2-(4-fluorophenyl)-6-[4-(2-methoxyphenoxy)butyl-methylsulfonylamino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052351
2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663488
5-ethenyl-2-(4-fluorophenyl)-6-[hexyl(methylsulfonyl)amino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 157183968
6-[[5-(dimethylamino)-5-oxopentyl]-methylsulfonylamino]-5-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 54575746
2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 54575257
2-(4-ethylphenyl)-5-iodo-N-methyl-6-(pentylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 71065838
2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
CID 71065839
6-[4-bromobutyl(methylsulfonyl)amino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575876
N-[5-[ethoxymethyl(methyl)phosphanyl]pentyl]-N-[2-(4-ethylphenyl)-5-iodo-3-[3-(methylamino)oxiran-2-yl]furo[2,3-b]pyridin-6-yl]methanesulfonamide
CID 163426013

Frequently Asked Questions

What is the IUPAC name of 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 123176740) is 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide is CCc1ccc(-c2oc3nc(N(CCCCCOP(C)(=O)CC)S(C)(=O)=O)c(I)cc3c2C(=O)NC)cc1.
What is the InChIKey of 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
The InChIKey is BHWXLWIIBLLMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35IN3O6PS/c1-6-18-11-13-19(14-12-18)23-22(25(31)28-3)20-17-21(27)24(29-26(20)36-23)30(38(5,33)34)15-9-8-10-16-35-37(4,32)7-2/h11-14,17H,6-10,15-16H2,1-5H3,(H,28,31).
What are the key properties of 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide?
6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 675.53 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 123176740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).