ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

C23H23F2N3O4 — CID 169250472

IUPACethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3nc2N2CCC(F)(F)C2)[nH]c(C)c(OC)c1=O
InChIInChI=1S/C23H23F2N3O4/c1-4-32-22(30)17-18(26-13(2)20(31-3)19(17)29)15-11-14-7-5-6-8-16(14)27-21(15)28-10-9-23(24,25)12-28/h5-8,11H,4,9-10,12H2,1-3H3,(H,26,29)
InChIKeyCYNKHRMNICAWHT-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.93
Rot. Bonds5

About ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 169250472) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
PubChem CID169250472
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Nameethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3nc2N2CCC(F)(F)C2)[nH]c(C)c(OC)c1=O
InChIInChI=1S/C23H23F2N3O4/c1-4-32-22(30)17-18(26-13(2)20(31-3)19(17)29)15-11-14-7-5-6-8-16(14)27-21(15)28-10-9-23(24,25)12-28/h5-8,11H,4,9-10,12H2,1-3H3,(H,26,29)
InChIKeyCYNKHRMNICAWHT-UHFFFAOYSA-N
XLogP3.93
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-methoxy-2-[2-(4-methoxypiperidin-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250640
ethyl 5-methoxy-2-[2-[(3R)-3-methoxypyrrolidin-1-yl]quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250519
ethyl 5-methoxy-2-[2-(3-methoxy-4-methylpyrrolidin-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250671
ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250883
methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250441
ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250604
ethyl 3-methyl-1-(3-methylquinolin-2-yl)pyrrolidine-3-carboxylate
CID 133387250
ethyl 5-(1-amino-1-oxopropan-2-yl)-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250638
ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250347
ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250850
methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate
CID 170312236
3-ethyl-1-(3-methylquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 63229377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (CID 169250472) is ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2cc3ccccc3nc2N2CCC(F)(F)C2)[nH]c(C)c(OC)c1=O.
What is the InChIKey of ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is CYNKHRMNICAWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-4-32-22(30)17-18(26-13(2)20(31-3)19(17)29)15-11-14-7-5-6-8-16(14)27-21(15)28-10-9-23(24,25)12-28/h5-8,11H,4,9-10,12H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 169250472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).