3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

C44H34F6N10O7S2 — CID 157084983

IUPAC3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.CS(=O)(=O)c1cccc(C(=O)O)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H16F3N5O3S.C14H10F3N5.C8H8O4S/c1-34(32,33)17-6-2-4-14(10-17)21(31)28-20-8-7-16(13-27-20)30-19(22(23,24)25)11-18(29-30)15-5-3-9-26-12-15;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-13H,1H3,(H,27,28,31);1-8H,(H2,18,20);2-5H,1H3,(H,9,10)
InChIKeyADZIHMFMTZVRQG-UHFFFAOYSA-N
MW992.94 g/mol
LogP7.72
Rot. Bonds9

About 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (PubChem CID 157084983) has the molecular formula C44H34F6N10O7S2 and a molecular weight of 992.94 g/mol. Its IUPAC name is 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
PubChem CID157084983
Molecular FormulaC44H34F6N10O7S2
Molecular Weight992.94 g/mol
Exact Mass992.20
IUPAC Name3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.CS(=O)(=O)c1cccc(C(=O)O)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H16F3N5O3S.C14H10F3N5.C8H8O4S/c1-34(32,33)17-6-2-4-14(10-17)21(31)28-20-8-7-16(13-27-20)30-19(22(23,24)25)11-18(29-30)15-5-3-9-26-12-15;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-13H,1H3,(H,27,28,31);1-8H,(H2,18,20);2-5H,1H3,(H,9,10)
InChIKeyADZIHMFMTZVRQG-UHFFFAOYSA-N
XLogP7.72
TPSA247.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.94
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine with MolForge

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Related Compounds

3-Methanesulfonyl-N-[5-(3-pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyridin-2-yl]-benzamide
CID 57861459
3,5-bis(methylsulfonyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide
CID 57861493
3-methylsulfinyl-5-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide
CID 143484406
methyl 3-propan-2-ylsulfanylbenzoate;methyl 3-propan-2-ylsulfonylbenzoate;methyl 3-sulfanylbenzoate;3-propan-2-ylsulfonylbenzoic acid;3-propan-2-ylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 159114489
4-methoxycarbonylbenzoic acid;4-(methylcarbamoyl)benzoic acid;methyl 4-(methylcarbamoyl)benzoate;1-N-methyl-4-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,4-dicarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160571192
3-chlorosulfonylbenzoic acid;3-(methylsulfamoyl)benzoic acid;3-(methylsulfamoyl)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 161810772
1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid
CID 160569041
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid
CID 162026814
6-[6-(5-amino-3-pyridinyl)indazol-1-yl]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide;6-[6-(5-amino-3-pyridinyl)indazol-1-yl]pyridine-2-carboxylic acid;2-methylsulfonylethanamine
CID 162124336

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The IUPAC name of 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (CID 157084983) is 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.
What is the SMILES notation for 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The canonical SMILES for 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is CS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)c1.CS(=O)(=O)c1cccc(C(=O)O)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1.
What is the InChIKey of 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The InChIKey is ADZIHMFMTZVRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S.C14H10F3N5.C8H8O4S/c1-34(32,33)17-6-2-4-14(10-17)21(31)28-20-8-7-16(13-27-20)30-19(22(23,24)25)11-18(29-30)15-5-3-9-26-12-15;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)10-3-4-13(18)20-8-10;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-13H,1H3,(H,27,28,31);1-8H,(H2,18,20);2-5H,1H3,(H,9,10).
What are the key properties of 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine has a molecular weight of 992.94 g/mol, XLogP of 7.72, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylbenzoic acid;3-methylsulfonyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 157084983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).