ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid

C30H30F3N5O7S — CID 68874236

IUPACethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1CF.O=C(O)c1cccnc1CF
InChIInChI=1S/C23H24F2N4O5S.C7H6FNO2/c1-2-34-23(31)19-11-17(13-26)21(27-20(19)12-24)29-9-7-16(8-10-29)22(30)28-35(32,33)14-15-3-5-18(25)6-4-15;8-4-6-5(7(10)11)2-1-3-9-6/h3-6,11,16H,2,7-10,12,14H2,1H3,(H,28,30);1-3H,4H2,(H,10,11)
InChIKeyISOQWEIEZHJUDU-UHFFFAOYSA-N
MW661.66 g/mol
LogP3.85
Rot. Bonds10

About ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid

ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid (PubChem CID 68874236) has the molecular formula C30H30F3N5O7S and a molecular weight of 661.66 g/mol. Its IUPAC name is ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid
PubChem CID68874236
Molecular FormulaC30H30F3N5O7S
Molecular Weight661.66 g/mol
Exact Mass661.18
IUPAC Nameethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1CF.O=C(O)c1cccnc1CF
InChIInChI=1S/C23H24F2N4O5S.C7H6FNO2/c1-2-34-23(31)19-11-17(13-26)21(27-20(19)12-24)29-9-7-16(8-10-29)22(30)28-35(32,33)14-15-3-5-18(25)6-4-15;8-4-6-5(7(10)11)2-1-3-9-6/h3-6,11,16H,2,7-10,12,14H2,1H3,(H,28,30);1-3H,4H2,(H,10,11)
InChIKeyISOQWEIEZHJUDU-UHFFFAOYSA-N
XLogP3.85
TPSA179.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.66
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid (CID 68874236) is ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3)CC2)nc1CF.O=C(O)c1cccnc1CF.
What is the InChIKey of ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ISOQWEIEZHJUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S.C7H6FNO2/c1-2-34-23(31)19-11-17(13-26)21(27-20(19)12-24)29-9-7-16(8-10-29)22(30)28-35(32,33)14-15-3-5-18(25)6-4-15;8-4-6-5(7(10)11)2-1-3-9-6/h3-6,11,16H,2,7-10,12,14H2,1H3,(H,28,30);1-3H,4H2,(H,10,11).
What are the key properties of ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid?
ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 661.66 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(fluoromethyl)-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate;2-(fluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 68874236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).