2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C24H32F3N3O6S — CID 146054642

IUPAC2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cnc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O4S.C2HF3O2/c1-14(2)12-25(13-15(3)4)21-20(22(26)27)10-18(11-23-21)24-30(28,29)19-8-16(5)7-17(6)9-19;3-2(4,5)1(6)7/h7-11,14-15,24H,12-13H2,1-6H3,(H,26,27);(H,6,7)
InChIKeyYSIKQQFEKMHPRI-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.95
Rot. Bonds9

About 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054642) has the molecular formula C24H32F3N3O6S and a molecular weight of 547.60 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146054642
Molecular FormulaC24H32F3N3O6S
Molecular Weight547.60 g/mol
Exact Mass547.20
IUPAC Name2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cnc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O4S.C2HF3O2/c1-14(2)12-25(13-15(3)4)21-20(22(26)27)10-18(11-23-21)24-30(28,29)19-8-16(5)7-17(6)9-19;3-2(4,5)1(6)7/h7-11,14-15,24H,12-13H2,1-6H3,(H,26,27);(H,6,7)
InChIKeyYSIKQQFEKMHPRI-UHFFFAOYSA-N
XLogP4.95
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054642) is 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(S(=O)(=O)Nc2cnc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YSIKQQFEKMHPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S.C2HF3O2/c1-14(2)12-25(13-15(3)4)21-20(22(26)27)10-18(11-23-21)24-30(28,29)19-8-16(5)7-17(6)9-19;3-2(4,5)1(6)7/h7-11,14-15,24H,12-13H2,1-6H3,(H,26,27);(H,6,7).
What are the key properties of 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 547.60 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).