6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C23H25F2N3O4 — CID 71284616

IUPAC6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2CCC(F)(F)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C23H25F2N3O4/c1-3-16-19(26-21(30)18(20(16)29)22(31)32)13-4-5-17-14(10-13)11-15(27(17)2)12-28-8-6-23(24,25)7-9-28/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,31,32)(H2,26,29,30)
InChIKeyBMLCBKFOZZIDIN-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.73
Rot. Bonds5

About 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284616) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284616
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CN2CCC(F)(F)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C23H25F2N3O4/c1-3-16-19(26-21(30)18(20(16)29)22(31)32)13-4-5-17-14(10-13)11-15(27(17)2)12-28-8-6-23(24,25)7-9-28/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,31,32)(H2,26,29,30)
InChIKeyBMLCBKFOZZIDIN-UHFFFAOYSA-N
XLogP3.73
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284616) is 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN2CCC(F)(F)CC2)n3C)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is BMLCBKFOZZIDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-3-16-19(26-21(30)18(20(16)29)22(31)32)13-4-5-17-14(10-13)11-15(27(17)2)12-28-8-6-23(24,25)7-9-28/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,31,32)(H2,26,29,30).
What are the key properties of 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 445.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4,4-difluoropiperidin-1-yl)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).