4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C18H17F2N3O5S — CID 71082718

IUPAC4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCc2cnc(C3=CCN(C(=O)O)CC3)cn2)c(F)c1F
InChIInChI=1S/C18H17F2N3O5S/c1-29(26,27)15-3-2-14(16(19)17(15)20)28-10-12-8-22-13(9-21-12)11-4-6-23(7-5-11)18(24)25/h2-4,8-9H,5-7,10H2,1H3,(H,24,25)
InChIKeyAJQDPGHDNPJHSZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.50
Rot. Bonds5

About 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 71082718) has the molecular formula C18H17F2N3O5S and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID71082718
Molecular FormulaC18H17F2N3O5S
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC Name4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OCc2cnc(C3=CCN(C(=O)O)CC3)cn2)c(F)c1F
InChIInChI=1S/C18H17F2N3O5S/c1-29(26,27)15-3-2-14(16(19)17(15)20)28-10-12-8-22-13(9-21-12)11-4-6-23(7-5-11)18(24)25/h2-4,8-9H,5-7,10H2,1H3,(H,24,25)
InChIKeyAJQDPGHDNPJHSZ-UHFFFAOYSA-N
XLogP2.50
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 71082718) is 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CS(=O)(=O)c1ccc(OCc2cnc(C3=CCN(C(=O)O)CC3)cn2)c(F)c1F.
What is the InChIKey of 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is AJQDPGHDNPJHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5S/c1-29(26,27)15-3-2-14(16(19)17(15)20)28-10-12-8-22-13(9-21-12)11-4-6-23(7-5-11)18(24)25/h2-4,8-9H,5-7,10H2,1H3,(H,24,25).
What are the key properties of 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 425.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]pyrazin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 71082718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).