5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C26H23ClF3N3O6S — CID 146054825

IUPAC5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22ClN3O4S.C2HF3O2/c1-16-6-2-3-7-19(16)17-10-12-28(13-11-17)23-20(24(29)30)14-18(15-26-23)27-33(31,32)22-9-5-4-8-21(22)25;3-2(4,5)1(6)7/h2-10,14-15,27H,11-13H2,1H3,(H,29,30);(H,6,7)
InChIKeyIYWFRBBGCIKDSQ-UHFFFAOYSA-N
MW598.00 g/mol
LogP5.47
Rot. Bonds6

About 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054825) has the molecular formula C26H23ClF3N3O6S and a molecular weight of 598.00 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146054825
Molecular FormulaC26H23ClF3N3O6S
Molecular Weight598.00 g/mol
Exact Mass597.09
IUPAC Name5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22ClN3O4S.C2HF3O2/c1-16-6-2-3-7-19(16)17-10-12-28(13-11-17)23-20(24(29)30)14-18(15-26-23)27-33(31,32)22-9-5-4-8-21(22)25;3-2(4,5)1(6)7/h2-10,14-15,27H,11-13H2,1H3,(H,29,30);(H,6,7)
InChIKeyIYWFRBBGCIKDSQ-UHFFFAOYSA-N
XLogP5.47
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.00
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146054825) is 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C1=CCN(c2ncc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IYWFRBBGCIKDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4S.C2HF3O2/c1-16-6-2-3-7-19(16)17-10-12-28(13-11-17)23-20(24(29)30)14-18(15-26-23)27-33(31,32)22-9-5-4-8-21(22)25;3-2(4,5)1(6)7/h2-10,14-15,27H,11-13H2,1H3,(H,29,30);(H,6,7).
What are the key properties of 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 598.00 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).