methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C19H18F3NO3 — CID 166898421

IUPACmethyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(CF)NC2=C(C(=O)CC2)[C@H]1c1cccc(F)c1C(C)F
InChIInChI=1S/C19H18F3NO3/c1-9(21)15-10(4-3-5-11(15)22)16-17-12(6-7-14(17)24)23-13(8-20)18(16)19(25)26-2/h3-5,9,16,23H,6-8H2,1-2H3/t9?,16-/m1/s1
InChIKeyBCOWIYWKLUDZHU-ZEJBCBFPSA-N
MW365.35 g/mol
LogP3.56
Rot. Bonds4

About methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 166898421) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID166898421
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Namemethyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(CF)NC2=C(C(=O)CC2)[C@H]1c1cccc(F)c1C(C)F
InChIInChI=1S/C19H18F3NO3/c1-9(21)15-10(4-3-5-11(15)22)16-17-12(6-7-14(17)24)23-13(8-20)18(16)19(25)26-2/h3-5,9,16,23H,6-8H2,1-2H3/t9?,16-/m1/s1
InChIKeyBCOWIYWKLUDZHU-ZEJBCBFPSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 166898421) is methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is COC(=O)C1=C(CF)NC2=C(C(=O)CC2)[C@H]1c1cccc(F)c1C(C)F.
What is the InChIKey of methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is BCOWIYWKLUDZHU-ZEJBCBFPSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-9(21)15-10(4-3-5-11(15)22)16-17-12(6-7-14(17)24)23-13(8-20)18(16)19(25)26-2/h3-5,9,16,23H,6-8H2,1-2H3/t9?,16-/m1/s1.
What are the key properties of methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 365.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 166898421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).