3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

C26H27F3N4O3S — CID 121252546

IUPAC3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc3ccn(C)c23)cccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4O3S/c1-16-18(9-6-10-19(16)26(27,28)29)15-33-20(14-22(30-33)25(2,3)4)24(34)31-37(35,36)21-11-7-8-17-12-13-32(5)23(17)21/h6-14H,15H2,1-5H3,(H,31,34)
InChIKeyMGYPEMCBUBDPPF-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.17
Rot. Bonds5

About 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide

3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 121252546) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
PubChem CID121252546
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
SMILESCc1c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc3ccn(C)c23)cccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4O3S/c1-16-18(9-6-10-19(16)26(27,28)29)15-33-20(14-22(30-33)25(2,3)4)24(34)31-37(35,36)21-11-7-8-17-12-13-32(5)23(17)21/h6-14H,15H2,1-5H3,(H,31,34)
InChIKeyMGYPEMCBUBDPPF-UHFFFAOYSA-N
XLogP5.17
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide (CID 121252546) is 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is Cc1c(Cn2nc(C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc3ccn(C)c23)cccc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is MGYPEMCBUBDPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-16-18(9-6-10-19(16)26(27,28)29)15-33-20(14-22(30-33)25(2,3)4)24(34)31-37(35,36)21-11-7-8-17-12-13-32(5)23(17)21/h6-14H,15H2,1-5H3,(H,31,34).
What are the key properties of 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide?
3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(1-methylindol-7-yl)sulfonyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 121252546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).