4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C26H25BrF3N5O2S — CID 142624166

IUPAC4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CCC(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)CN1
InChIInChI=1S/C26H25BrF3N5O2S/c1-25(2)11-10-17(13-32-25)33-24-31-14-21(26(28,29)30)23(34-24)20-15-35(22-12-16(27)8-9-19(20)22)38(36,37)18-6-4-3-5-7-18/h3-9,12,14-15,17,32H,10-11,13H2,1-2H3,(H,31,33,34)
InChIKeyLOWFJACEDGJUKW-UHFFFAOYSA-N
MW608.48 g/mol
LogP6.06
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142624166) has the molecular formula C26H25BrF3N5O2S and a molecular weight of 608.48 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142624166
Molecular FormulaC26H25BrF3N5O2S
Molecular Weight608.48 g/mol
Exact Mass607.09
IUPAC Name4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CCC(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)CN1
InChIInChI=1S/C26H25BrF3N5O2S/c1-25(2)11-10-17(13-32-25)33-24-31-14-21(26(28,29)30)23(34-24)20-15-35(22-12-16(27)8-9-19(20)22)38(36,37)18-6-4-3-5-7-18/h3-9,12,14-15,17,32H,10-11,13H2,1-2H3,(H,31,33,34)
InChIKeyLOWFJACEDGJUKW-UHFFFAOYSA-N
XLogP6.06
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.48
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
4-(6-methylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444157
6-(3-cyano-6-methyl-1-pyrimidin-2-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66733349
1-(2-Bromophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469047
1-(4-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469116
1-(2,5-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469117
1-(3,4-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469118
4-Piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
CID 90469183
4-Piperazin-1-yl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-c]quinoline
CID 90469184
US9974785, Example 35
CID 118648067
US9974785, Example 37
CID 118648091
US10918642, Cmpd # 72
CID 138707667

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 142624166) is 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC1(C)CCC(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4cc(Br)ccc34)n2)CN1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LOWFJACEDGJUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF3N5O2S/c1-25(2)11-10-17(13-32-25)33-24-31-14-21(26(28,29)30)23(34-24)20-15-35(22-12-16(27)8-9-19(20)22)38(36,37)18-6-4-3-5-7-18/h3-9,12,14-15,17,32H,10-11,13H2,1-2H3,(H,31,33,34).
What are the key properties of 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 608.48 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-6-bromoindol-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142624166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).