4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide

C71H67F6N11O6S3 — CID 160565824

IUPAC4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cccnc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2ncnc3ccccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCC3(C)C)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C24H22F3N3O2S.C24H24N4O2S.C23H21F3N4O2S/c1-23(2,3)17-9-11-19(12-10-17)33(31,32)15-18-14-21(24(25,26)27)29-30(18)20-8-4-6-16-7-5-13-28-22(16)20;1-16-14-23(28(26-16)22-8-4-7-21-19(22)6-5-13-25-21)27-31(29,30)18-9-10-20-17(15-18)11-12-24(20,2)3;1-22(2,3)15-8-10-17(11-9-15)33(31,32)13-16-12-20(23(24,25)26)29-30(16)21-18-6-4-5-7-19(18)27-14-28-21/h4-14H,15H2,1-3H3;4-10,13-15,27H,11-12H2,1-3H3;4-12,14H,13H2,1-3H3
InChIKeyQZXFBHFEXJBVJK-UHFFFAOYSA-N
MW1380.58 g/mol
LogP15.57
Rot. Bonds12

About 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide

4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide (PubChem CID 160565824) has the molecular formula C71H67F6N11O6S3 and a molecular weight of 1380.58 g/mol. Its IUPAC name is 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide.

Molecular Properties

Compound Name4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide
PubChem CID160565824
Molecular FormulaC71H67F6N11O6S3
Molecular Weight1380.58 g/mol
Exact Mass1379.43
IUPAC Name4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cccnc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2ncnc3ccccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCC3(C)C)n(-c2cccc3ncccc23)n1
InChIInChI=1S/C24H22F3N3O2S.C24H24N4O2S.C23H21F3N4O2S/c1-23(2,3)17-9-11-19(12-10-17)33(31,32)15-18-14-21(24(25,26)27)29-30(18)20-8-4-6-16-7-5-13-28-22(16)20;1-16-14-23(28(26-16)22-8-4-7-21-19(22)6-5-13-25-21)27-31(29,30)18-9-10-20-17(15-18)11-12-24(20,2)3;1-22(2,3)15-8-10-17(11-9-15)33(31,32)13-16-12-20(23(24,25)26)29-30(16)21-18-6-4-5-7-19(18)27-14-28-21/h4-14H,15H2,1-3H3;4-10,13-15,27H,11-12H2,1-3H3;4-12,14H,13H2,1-3H3
InChIKeyQZXFBHFEXJBVJK-UHFFFAOYSA-N
XLogP15.57
TPSA219.47 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.58
LogP ≤ 515.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide?
The IUPAC name of 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide (CID 160565824) is 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide.
What is the SMILES notation for 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide?
The canonical SMILES for 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2cccc3cccnc23)cc1.CC(C)(C)c1ccc(S(=O)(=O)Cc2cc(C(F)(F)F)nn2-c2ncnc3ccccc23)cc1.Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCC3(C)C)n(-c2cccc3ncccc23)n1.
What is the InChIKey of 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide?
The InChIKey is QZXFBHFEXJBVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S.C24H24N4O2S.C23H21F3N4O2S/c1-23(2,3)17-9-11-19(12-10-17)33(31,32)15-18-14-21(24(25,26)27)29-30(18)20-8-4-6-16-7-5-13-28-22(16)20;1-16-14-23(28(26-16)22-8-4-7-21-19(22)6-5-13-25-21)27-31(29,30)18-9-10-20-17(15-18)11-12-24(20,2)3;1-22(2,3)15-8-10-17(11-9-15)33(31,32)13-16-12-20(23(24,25)26)29-30(16)21-18-6-4-5-7-19(18)27-14-28-21/h4-14H,15H2,1-3H3;4-10,13-15,27H,11-12H2,1-3H3;4-12,14H,13H2,1-3H3.
What are the key properties of 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide?
4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide has a molecular weight of 1380.58 g/mol, XLogP of 15.57, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinazoline;8-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-(trifluoromethyl)pyrazol-1-yl]quinoline;1,1-dimethyl-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)-2,3-dihydroindene-5-sulfonamide is sourced from PubChem (CID 160565824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).