2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C25H33N5O4S — CID 53024942

IUPAC2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)O)c1C
InChIInChI=1S/C25H33N5O4S/c1-8-30-19(6)21(18(5)27-30)9-10-29(7)24-22(25(31)32)13-20(14-26-24)28-35(33,34)23-16(3)11-15(2)12-17(23)4/h11-14,28H,8-10H2,1-7H3,(H,31,32)
InChIKeyGHCLPQSHALMLRM-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.02
Rot. Bonds9

About 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024942) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024942
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)O)c1C
InChIInChI=1S/C25H33N5O4S/c1-8-30-19(6)21(18(5)27-30)9-10-29(7)24-22(25(31)32)13-20(14-26-24)28-35(33,34)23-16(3)11-15(2)12-17(23)4/h11-14,28H,8-10H2,1-7H3,(H,31,32)
InChIKeyGHCLPQSHALMLRM-UHFFFAOYSA-N
XLogP4.02
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024942) is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)O)c1C.
What is the InChIKey of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is GHCLPQSHALMLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-8-30-19(6)21(18(5)27-30)9-10-29(7)24-22(25(31)32)13-20(14-26-24)28-35(33,34)23-16(3)11-15(2)12-17(23)4/h11-14,28H,8-10H2,1-7H3,(H,31,32).
What are the key properties of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 499.64 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).