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

C18H19FIN3O5 — CID 25125162

IUPACN-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CC2
InChIInChI=1S/C18H19FIN3O5/c1-23-16-11(3-5-14(16)26)15(18(27)22-28-8-10(25)7-24)17(23)21-13-4-2-9(20)6-12(13)19/h2,4,6,10,21,24-25H,3,5,7-8H2,1H3,(H,22,27)/t10-/m1/s1
InChIKeyAFXDUYNYFWFDSL-SNVBAGLBSA-N
MW503.27 g/mol
LogP1.66
Rot. Bonds7

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

N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide (PubChem CID 25125162) has the molecular formula C18H19FIN3O5 and a molecular weight of 503.27 g/mol. Its IUPAC name is N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
PubChem CID25125162
Molecular FormulaC18H19FIN3O5
Molecular Weight503.27 g/mol
Exact Mass503.04
IUPAC NameN-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CC2
InChIInChI=1S/C18H19FIN3O5/c1-23-16-11(3-5-14(16)26)15(18(27)22-28-8-10(25)7-24)17(23)21-13-4-2-9(20)6-12(13)19/h2,4,6,10,21,24-25H,3,5,7-8H2,1H3,(H,22,27)/t10-/m1/s1
InChIKeyAFXDUYNYFWFDSL-SNVBAGLBSA-N
XLogP1.66
TPSA112.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.27
LogP ≤ 51.66
H-Bond Donors ≤ 54
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 N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The IUPAC name of N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide (CID 25125162) is N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide.
What is the SMILES notation for N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The canonical SMILES for N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2c1C(=O)CC2.
What is the InChIKey of N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The InChIKey is AFXDUYNYFWFDSL-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19FIN3O5/c1-23-16-11(3-5-14(16)26)15(18(27)22-28-8-10(25)7-24)17(23)21-13-4-2-9(20)6-12(13)19/h2,4,6,10,21,24-25H,3,5,7-8H2,1H3,(H,22,27)/t10-/m1/s1.
What are the key properties of N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide has a molecular weight of 503.27 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide is sourced from PubChem (CID 25125162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).