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

C24H31N5O4S — CID 53004845

IUPAC5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)cnc2N(C)CCCc2c(C)nn(C)c2C)c1
InChIInChI=1S/C24H31N5O4S/c1-15-10-16(2)12-20(11-15)34(32,33)27-22-13-19(24(30)31)14-25-23(22)28(5)9-7-8-21-17(3)26-29(6)18(21)4/h10-14,27H,7-9H2,1-6H3,(H,30,31)
InChIKeyKHWHDTPECXPRSN-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.62
Rot. Bonds9

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

5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid (PubChem CID 53004845) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
PubChem CID53004845
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)cnc2N(C)CCCc2c(C)nn(C)c2C)c1
InChIInChI=1S/C24H31N5O4S/c1-15-10-16(2)12-20(11-15)34(32,33)27-22-13-19(24(30)31)14-25-23(22)28(5)9-7-8-21-17(3)26-29(6)18(21)4/h10-14,27H,7-9H2,1-6H3,(H,30,31)
InChIKeyKHWHDTPECXPRSN-UHFFFAOYSA-N
XLogP3.62
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid (CID 53004845) is 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid is Cc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)cnc2N(C)CCCc2c(C)nn(C)c2C)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
The InChIKey is KHWHDTPECXPRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-15-10-16(2)12-20(11-15)34(32,33)27-22-13-19(24(30)31)14-25-23(22)28(5)9-7-8-21-17(3)26-29(6)18(21)4/h10-14,27H,7-9H2,1-6H3,(H,30,31).
What are the key properties of 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid?
5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53004845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).