ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

C23H21F3N4O4 — CID 18985323

IUPACethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCC(NC(C)=O)C3)c(F)cc2c1=O
InChIInChI=1S/C23H21F3N4O4/c1-3-34-23(33)16-11-30(18-5-4-13(24)9-27-18)20-15(22(16)32)8-17(25)21(19(20)26)29-7-6-14(10-29)28-12(2)31/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,28,31)
InChIKeyPKRWHPYHSTXFDH-UHFFFAOYSA-N
MW474.44 g/mol
LogP2.69
Rot. Bonds5

About ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985323) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
PubChem CID18985323
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Nameethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCC(NC(C)=O)C3)c(F)cc2c1=O
InChIInChI=1S/C23H21F3N4O4/c1-3-34-23(33)16-11-30(18-5-4-13(24)9-27-18)20-15(22(16)32)8-17(25)21(19(20)26)29-7-6-14(10-29)28-12(2)31/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,28,31)
InChIKeyPKRWHPYHSTXFDH-UHFFFAOYSA-N
XLogP2.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (CID 18985323) is ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2c(F)c(N3CCC(NC(C)=O)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is PKRWHPYHSTXFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-3-34-23(33)16-11-30(18-5-4-13(24)9-27-18)20-15(22(16)32)8-17(25)21(19(20)26)29-7-6-14(10-29)28-12(2)31/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,28,31).
What are the key properties of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 474.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).