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

C19H18FN3O4 — CID 25125510

IUPAC2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1
InChIInChI=1S/C19H18FN3O4/c1-3-11-4-6-14(13(20)10-11)21-18-16(19(26)22-27-9-8-24)12-5-7-15(25)17(12)23(18)2/h1,4,6,10,21,24H,5,7-9H2,2H3,(H,22,26)
InChIKeyYVFQFMIZTCIHDQ-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.67
Rot. Bonds6

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

2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide (PubChem CID 25125510) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
PubChem CID25125510
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide
SMILESC#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1
InChIInChI=1S/C19H18FN3O4/c1-3-11-4-6-14(13(20)10-11)21-18-16(19(26)22-27-9-8-24)12-5-7-15(25)17(12)23(18)2/h1,4,6,10,21,24H,5,7-9H2,2H3,(H,22,26)
InChIKeyYVFQFMIZTCIHDQ-UHFFFAOYSA-N
XLogP1.67
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The IUPAC name of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide (CID 25125510) is 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide.
What is the SMILES notation for 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The canonical SMILES for 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide is C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1.
What is the InChIKey of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
The InChIKey is YVFQFMIZTCIHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-3-11-4-6-14(13(20)10-11)21-18-16(19(26)22-27-9-8-24)12-5-7-15(25)17(12)23(18)2/h1,4,6,10,21,24H,5,7-9H2,2H3,(H,22,26).
What are the key properties of 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide?
2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxo-4,5-dihydrocyclopenta[b]pyrrole-3-carboxamide is sourced from PubChem (CID 25125510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).