5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid

C22H25F2N5O4S — CID 53056884

IUPAC5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)O)cc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H25F2N5O4S/c1-13-17(14(2)29(4)26-13)6-5-9-28(3)21-20(10-15(12-25-21)22(30)31)27-34(32,33)16-7-8-18(23)19(24)11-16/h7-8,10-12,27H,5-6,9H2,1-4H3,(H,30,31)
InChIKeyKEZRACHCMXYLCM-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.28
Rot. Bonds9

About 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid

5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid (PubChem CID 53056884) has the molecular formula C22H25F2N5O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
PubChem CID53056884
Molecular FormulaC22H25F2N5O4S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Name5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)O)cc1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H25F2N5O4S/c1-13-17(14(2)29(4)26-13)6-5-9-28(3)21-20(10-15(12-25-21)22(30)31)27-34(32,33)16-7-8-18(23)19(24)11-16/h7-8,10-12,27H,5-6,9H2,1-4H3,(H,30,31)
InChIKeyKEZRACHCMXYLCM-UHFFFAOYSA-N
XLogP3.28
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid (CID 53056884) is 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid is Cc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)O)cc1NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
The InChIKey is KEZRACHCMXYLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O4S/c1-13-17(14(2)29(4)26-13)6-5-9-28(3)21-20(10-15(12-25-21)22(30)31)27-34(32,33)16-7-8-18(23)19(24)11-16/h7-8,10-12,27H,5-6,9H2,1-4H3,(H,30,31).
What are the key properties of 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53056884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).