6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid

C17H13F3N2O3 — CID 70655031

IUPAC6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(F)c(-c2c(F)cc(CN3CCCC3=O)cc2F)n1
InChIInChI=1S/C17H13F3N2O3/c18-10-3-4-13(17(24)25)21-16(10)15-11(19)6-9(7-12(15)20)8-22-5-1-2-14(22)23/h3-4,6-7H,1-2,5,8H2,(H,24,25)
InChIKeyCCHIPGUCDQLMQH-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.99
Rot. Bonds4

About 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid

6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid (PubChem CID 70655031) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid
PubChem CID70655031
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(F)c(-c2c(F)cc(CN3CCCC3=O)cc2F)n1
InChIInChI=1S/C17H13F3N2O3/c18-10-3-4-13(17(24)25)21-16(10)15-11(19)6-9(7-12(15)20)8-22-5-1-2-14(22)23/h3-4,6-7H,1-2,5,8H2,(H,24,25)
InChIKeyCCHIPGUCDQLMQH-UHFFFAOYSA-N
XLogP2.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid (CID 70655031) is 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid is O=C(O)c1ccc(F)c(-c2c(F)cc(CN3CCCC3=O)cc2F)n1.
What is the InChIKey of 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid?
The InChIKey is CCHIPGUCDQLMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c18-10-3-4-13(17(24)25)21-16(10)15-11(19)6-9(7-12(15)20)8-22-5-1-2-14(22)23/h3-4,6-7H,1-2,5,8H2,(H,24,25).
What are the key properties of 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid?
6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid has a molecular weight of 350.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 70655031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).