2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide

C17H17FIN3O4 — CID 25124819

IUPAC2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CC2
InChIInChI=1S/C17H17FIN3O4/c1-22-15-10(3-5-13(15)24)14(17(25)21-26-7-6-23)16(22)20-12-4-2-9(19)8-11(12)18/h2,4,8,20,23H,3,5-7H2,1H3,(H,21,25)
InChIKeyHCKFVNRBNGXKLV-UHFFFAOYSA-N
MW473.24 g/mol
LogP2.30
Rot. Bonds6

About 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide

2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide (PubChem CID 25124819) has the molecular formula C17H17FIN3O4 and a molecular weight of 473.24 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
PubChem CID25124819
Molecular FormulaC17H17FIN3O4
Molecular Weight473.24 g/mol
Exact Mass473.02
IUPAC Name2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CC2
InChIInChI=1S/C17H17FIN3O4/c1-22-15-10(3-5-13(15)24)14(17(25)21-26-7-6-23)16(22)20-12-4-2-9(19)8-11(12)18/h2,4,8,20,23H,3,5-7H2,1H3,(H,21,25)
InChIKeyHCKFVNRBNGXKLV-UHFFFAOYSA-N
XLogP2.30
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.24
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1-methyl-1H-pyrrole-3-carboxamide
CID 24784164
2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124155
N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124153
N-[(2R)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124154
2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124156
(r)-2-(4-Bromo-2-fluorophenylamino)-n-(2,3-dihydroxypropoxy)-1-methyl-7-oxo-4,5,6,7-tetrahydro-1h-indole-3-carboxamide
CID 25124159
(r)-n-(2,3-Dihydroxypropoxy)-2-(2-fluoro-4-iodophenylamino)-1-methyl-7-oxo-4,5,6,7-tetrahydro-1h-indole-3-carboxamide
CID 25124477
2-(4-bromo-2-fluoroanilino)-N-[(2S)-2,3-dihydroxypropoxy]-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124478
2-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124479
(r)-n-(2,3-Dihydroxypropoxy)-2-(2-fluoro-4-iodophenylamino)-1-methyl-6-oxo-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-3-carboxamide
CID 25125162
2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
CID 25125510
(s)-n-(2,3-Dihydroxypropoxy)-2-(2-fluoro-4-iodophenylamino)-1-methyl-6-oxo-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-3-carboxamide
CID 25125842

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide (CID 25124819) is 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2c1C(=O)CC2.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The InChIKey is HCKFVNRBNGXKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN3O4/c1-22-15-10(3-5-13(15)24)14(17(25)21-26-7-6-23)16(22)20-12-4-2-9(19)8-11(12)18/h2,4,8,20,23H,3,5-7H2,1H3,(H,21,25).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide has a molecular weight of 473.24 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide is sourced from PubChem (CID 25124819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).