3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H25F2N3O6 — CID 176631830

IUPAC3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)NC(CF)=C(C(=O)OC)C1c1cncc(N)c1C(C)F
InChIInChI=1S/C21H25F2N3O6/c1-5-31-21(29)19-15(9-32-11(3)27)26-14(6-22)18(20(28)30-4)17(19)12-7-25-8-13(24)16(12)10(2)23/h7-8,10,17,26H,5-6,9,24H2,1-4H3
InChIKeyXBPWQQBUGHGMIH-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.16
Rot. Bonds8

About 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 176631830) has the molecular formula C21H25F2N3O6 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID176631830
Molecular FormulaC21H25F2N3O6
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COC(C)=O)NC(CF)=C(C(=O)OC)C1c1cncc(N)c1C(C)F
InChIInChI=1S/C21H25F2N3O6/c1-5-31-21(29)19-15(9-32-11(3)27)26-14(6-22)18(20(28)30-4)17(19)12-7-25-8-13(24)16(12)10(2)23/h7-8,10,17,26H,5-6,9,24H2,1-4H3
InChIKeyXBPWQQBUGHGMIH-UHFFFAOYSA-N
XLogP2.16
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-(acetyloxymethyl)-4-[2-(difluoromethyl)-3,5-difluorophenyl]-6-(fluoromethyl)-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 175392595
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655399
methyl (4S)-4-[5-fluoro-4-[(1R)-1-fluoroethyl]-3-pyridinyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 168937467
2-(acetyloxymethyl)-4-[3,5-difluoro-2-(1-fluoroethyl)phenyl]-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 175395102
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 162497993
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163762292
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-aminophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143774748
methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 166898421
methyl (4S)-4-[3-fluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 162504978
methyl 2-(difluoromethyl)-4-[5-fluoro-4-(1-fluoroethyl)-3-pyridinyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 168937489
methyl (4S)-2-(difluoromethyl)-4-[5-fluoro-4-[(1R)-1-fluoroethyl]-3-pyridinyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 168937493
diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70590356

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 176631830) is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COC(C)=O)NC(CF)=C(C(=O)OC)C1c1cncc(N)c1C(C)F.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XBPWQQBUGHGMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O6/c1-5-31-21(29)19-15(9-32-11(3)27)26-14(6-22)18(20(28)30-4)17(19)12-7-25-8-13(24)16(12)10(2)23/h7-8,10,17,26H,5-6,9,24H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 453.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[5-amino-4-(1-fluoroethyl)-3-pyridinyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 176631830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).