1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid

C17H17F2N3O4S — CID 122052446

IUPAC1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)cn2)C1
InChIInChI=1S/C17H17F2N3O4S/c1-17(16(23)24)6-7-22(10-17)15-5-3-12(9-20-15)27(25,26)21-11-2-4-13(18)14(19)8-11/h2-5,8-9,21H,6-7,10H2,1H3,(H,23,24)
InChIKeyXWDNKWLUMXDIQB-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.46
Rot. Bonds5

About 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid

1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052446) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052446
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)cn2)C1
InChIInChI=1S/C17H17F2N3O4S/c1-17(16(23)24)6-7-22(10-17)15-5-3-12(9-20-15)27(25,26)21-11-2-4-13(18)14(19)8-11/h2-5,8-9,21H,6-7,10H2,1H3,(H,23,24)
InChIKeyXWDNKWLUMXDIQB-UHFFFAOYSA-N
XLogP2.46
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]piperidin-4-yl]acetamide
CID 133359449
1-[5-[di(propan-2-yl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122052361
N-(3,4-difluorophenyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-sulfonamide
CID 133359177
6-(4-but-3-ynylpiperazin-1-yl)-N-(3,4-difluorophenyl)pyridine-3-sulfonamide
CID 133453619
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
N-(3,4-difluorophenyl)-6-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 133452352
1-(6,7-difluoroquinoxalin-2-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052427
N-(3,4-difluorophenyl)-6-[3-(1H-imidazol-2-yl)piperidin-1-yl]pyridine-3-sulfonamide
CID 133448325
N-(3,4-difluorophenyl)-6-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridine-3-sulfonamide
CID 133355188
1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122052517
N-(3,4-difluorophenyl)-6-[(2-hydroxycyclohexyl)amino]pyridine-3-sulfonamide
CID 133354555
N-(3,4-difluorophenyl)-6-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]pyridine-3-sulfonamide
CID 133355185

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122052446) is 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)cn2)C1.
What is the InChIKey of 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XWDNKWLUMXDIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-17(16(23)24)6-7-22(10-17)15-5-3-12(9-20-15)27(25,26)21-11-2-4-13(18)14(19)8-11/h2-5,8-9,21H,6-7,10H2,1H3,(H,23,24).
What are the key properties of 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 397.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-difluorophenyl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).