2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one

C27H27F3N4O3S — CID 59259347

IUPAC2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4c(cnn4C(=O)C(C)(C)C)c3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C27H27F3N4O3S/c1-26(2,3)25(35)34-23-8-6-20(13-18(23)15-31-34)38(36,37)33-16-22(17-9-11-32(4)12-10-17)21-14-19(27(28,29)30)5-7-24(21)33/h5-9,13-16H,10-12H2,1-4H3
InChIKeySMJKARKJFRSCMS-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.65
Rot. Bonds3

About 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one

2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one (PubChem CID 59259347) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one
PubChem CID59259347
Molecular FormulaC27H27F3N4O3S
Molecular Weight544.60 g/mol
Exact Mass544.18
IUPAC Name2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4c(cnn4C(=O)C(C)(C)C)c3)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C27H27F3N4O3S/c1-26(2,3)25(35)34-23-8-6-20(13-18(23)15-31-34)38(36,37)33-16-22(17-9-11-32(4)12-10-17)21-14-19(27(28,29)30)5-7-24(21)33/h5-9,13-16H,10-12H2,1-4H3
InChIKeySMJKARKJFRSCMS-UHFFFAOYSA-N
XLogP5.65
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one (CID 59259347) is 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one is CN1CC=C(c2cn(S(=O)(=O)c3ccc4c(cnn4C(=O)C(C)(C)C)c3)c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one?
The InChIKey is SMJKARKJFRSCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-26(2,3)25(35)34-23-8-6-20(13-18(23)15-31-34)38(36,37)33-16-22(17-9-11-32(4)12-10-17)21-14-19(27(28,29)30)5-7-24(21)33/h5-9,13-16H,10-12H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one?
2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one has a molecular weight of 544.60 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylindazol-1-yl]propan-1-one is sourced from PubChem (CID 59259347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).