4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid

C18H15F4NO3 — CID 175392581

IUPAC4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid
SMILESC[C@H](F)c1c(F)cc(F)cc1C1C(C(=O)O)=C(CF)NC2=C1C(=O)CC2
InChIInChI=1S/C18H15F4NO3/c1-7(20)14-9(4-8(21)5-10(14)22)15-16-11(2-3-13(16)24)23-12(6-19)17(15)18(25)26/h4-5,7,15,23H,2-3,6H2,1H3,(H,25,26)/t7-,15?/m0/s1
InChIKeyNWBGUHHYKWMXJM-CIFJEQONSA-N
MW369.31 g/mol
LogP3.61
Rot. Bonds4

About 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid

4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 175392581) has the molecular formula C18H15F4NO3 and a molecular weight of 369.31 g/mol. Its IUPAC name is 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid
PubChem CID175392581
Molecular FormulaC18H15F4NO3
Molecular Weight369.31 g/mol
Exact Mass369.10
IUPAC Name4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid
SMILESC[C@H](F)c1c(F)cc(F)cc1C1C(C(=O)O)=C(CF)NC2=C1C(=O)CC2
InChIInChI=1S/C18H15F4NO3/c1-7(20)14-9(4-8(21)5-10(14)22)15-16-11(2-3-13(16)24)23-12(6-19)17(15)18(25)26/h4-5,7,15,23H,2-3,6H2,1H3,(H,25,26)/t7-,15?/m0/s1
InChIKeyNWBGUHHYKWMXJM-CIFJEQONSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid (CID 175392581) is 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid is C[C@H](F)c1c(F)cc(F)cc1C1C(C(=O)O)=C(CF)NC2=C1C(=O)CC2.
What is the InChIKey of 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is NWBGUHHYKWMXJM-CIFJEQONSA-N. The full InChI is InChI=1S/C18H15F4NO3/c1-7(20)14-9(4-8(21)5-10(14)22)15-16-11(2-3-13(16)24)23-12(6-19)17(15)18(25)26/h4-5,7,15,23H,2-3,6H2,1H3,(H,25,26)/t7-,15?/m0/s1.
What are the key properties of 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid?
4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 369.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-1,4,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 175392581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).