2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine

C26H28F3N5O2S — CID 91489174

IUPAC2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine
SMILESCC(CCC(C)(C)C)S(=O)(=O)c1ccc(-c2c(N)c3cc(C(F)(F)F)cnc3n2-c2ccccn2)nc1
InChIInChI=1S/C26H28F3N5O2S/c1-16(10-11-25(2,3)4)37(35,36)18-8-9-20(32-15-18)23-22(30)19-13-17(26(27,28)29)14-33-24(19)34(23)21-7-5-6-12-31-21/h5-9,12-16H,10-11,30H2,1-4H3
InChIKeyWGRWMLYEPJIOBO-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.07
Rot. Bonds6

About 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine

2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine (PubChem CID 91489174) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine
PubChem CID91489174
Molecular FormulaC26H28F3N5O2S
Molecular Weight531.60 g/mol
Exact Mass531.19
IUPAC Name2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine
SMILESCC(CCC(C)(C)C)S(=O)(=O)c1ccc(-c2c(N)c3cc(C(F)(F)F)cnc3n2-c2ccccn2)nc1
InChIInChI=1S/C26H28F3N5O2S/c1-16(10-11-25(2,3)4)37(35,36)18-8-9-20(32-15-18)23-22(30)19-13-17(26(27,28)29)14-33-24(19)34(23)21-7-5-6-12-31-21/h5-9,12-16H,10-11,30H2,1-4H3
InChIKeyWGRWMLYEPJIOBO-UHFFFAOYSA-N
XLogP6.07
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine (CID 91489174) is 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine is CC(CCC(C)(C)C)S(=O)(=O)c1ccc(-c2c(N)c3cc(C(F)(F)F)cnc3n2-c2ccccn2)nc1.
What is the InChIKey of 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
The InChIKey is WGRWMLYEPJIOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-16(10-11-25(2,3)4)37(35,36)18-8-9-20(32-15-18)23-22(30)19-13-17(26(27,28)29)14-33-24(19)34(23)21-7-5-6-12-31-21/h5-9,12-16H,10-11,30H2,1-4H3.
What are the key properties of 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine has a molecular weight of 531.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,5-dimethylhexan-2-ylsulfonyl)-2-pyridinyl]-1-pyridin-2-yl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 91489174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).