5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline

C72H72F4N10O6S3 — CID 158405226

IUPAC5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(CF)nn2-c2cccc3ncccc23)cc1F.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3nc(N)ccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3cc(F)ccc23)n1
InChIInChI=1S/C24H23F2N3O2S.C24H25FN4O2S.C24H24FN3O2S/c1-24(2,3)20-10-9-18(13-21(20)26)32(30,31)15-17-12-16(14-25)28-29(17)23-8-4-7-22-19(23)6-5-11-27-22;1-15-12-16(14-32(30,31)17-8-10-19(20(25)13-17)24(2,3)4)29(28-15)22-7-5-6-21-18(22)9-11-23(26)27-21;1-16-13-19(15-31(29,30)20-8-5-17(6-9-20)24(2,3)4)28(27-16)23-11-12-26-22-14-18(25)7-10-21(22)23/h4-13H,14-15H2,1-3H3;5-13H,14H2,1-4H3,(H2,26,27);5-14H,15H2,1-4H3
InChIKeyGYPJQUQTPMHFTG-UHFFFAOYSA-N
MW1345.62 g/mol
LogP15.16
Rot. Bonds13

About 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline

5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline (PubChem CID 158405226) has the molecular formula C72H72F4N10O6S3 and a molecular weight of 1345.62 g/mol. Its IUPAC name is 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline.

Molecular Properties

Compound Name5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline
PubChem CID158405226
Molecular FormulaC72H72F4N10O6S3
Molecular Weight1345.62 g/mol
Exact Mass1344.47
IUPAC Name5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2cc(CF)nn2-c2cccc3ncccc23)cc1F.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3nc(N)ccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3cc(F)ccc23)n1
InChIInChI=1S/C24H23F2N3O2S.C24H25FN4O2S.C24H24FN3O2S/c1-24(2,3)20-10-9-18(13-21(20)26)32(30,31)15-17-12-16(14-25)28-29(17)23-8-4-7-22-19(23)6-5-11-27-22;1-15-12-16(14-32(30,31)17-8-10-19(20(25)13-17)24(2,3)4)29(28-15)22-7-5-6-21-18(22)9-11-23(26)27-21;1-16-13-19(15-31(29,30)20-8-5-17(6-9-20)24(2,3)4)28(27-16)23-11-12-26-22-14-18(25)7-10-21(22)23/h4-13H,14-15H2,1-3H3;5-13H,14H2,1-4H3,(H2,26,27);5-14H,15H2,1-4H3
InChIKeyGYPJQUQTPMHFTG-UHFFFAOYSA-N
XLogP15.16
TPSA220.57 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.62
LogP ≤ 515.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline?
The IUPAC name of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline (CID 158405226) is 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline.
What is the SMILES notation for 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline?
The canonical SMILES for 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline is CC(C)(C)c1ccc(S(=O)(=O)Cc2cc(CF)nn2-c2cccc3ncccc23)cc1F.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)c(F)c2)n(-c2cccc3nc(N)ccc23)n1.Cc1cc(CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(-c2ccnc3cc(F)ccc23)n1.
What is the InChIKey of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline?
The InChIKey is GYPJQUQTPMHFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S.C24H25FN4O2S.C24H24FN3O2S/c1-24(2,3)20-10-9-18(13-21(20)26)32(30,31)15-17-12-16(14-25)28-29(17)23-8-4-7-22-19(23)6-5-11-27-22;1-15-12-16(14-32(30,31)17-8-10-19(20(25)13-17)24(2,3)4)29(28-15)22-7-5-6-21-18(22)9-11-23(26)27-21;1-16-13-19(15-31(29,30)20-8-5-17(6-9-20)24(2,3)4)28(27-16)23-11-12-26-22-14-18(25)7-10-21(22)23/h4-13H,14-15H2,1-3H3;5-13H,14H2,1-4H3,(H2,26,27);5-14H,15H2,1-4H3.
What are the key properties of 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline?
5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline has a molecular weight of 1345.62 g/mol, XLogP of 15.16, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-(fluoromethyl)pyrazol-1-yl]quinoline;5-[5-[(4-tert-butyl-3-fluorophenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]quinolin-2-amine;4-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-methylpyrazol-1-yl]-7-fluoroquinoline is sourced from PubChem (CID 158405226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).