2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine

C26H27F3N4O2S — CID 90960586

IUPAC2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine
SMILESCC(C)(C)CCCS(=O)(=O)c1ccc(-c2c(N)c3cc(C(F)(F)F)cnc3n2-c2ccccc2)nc1
InChIInChI=1S/C26H27F3N4O2S/c1-25(2,3)12-7-13-36(34,35)19-10-11-21(31-16-19)23-22(30)20-14-17(26(27,28)29)15-32-24(20)33(23)18-8-5-4-6-9-18/h4-6,8-11,14-16H,7,12-13,30H2,1-3H3
InChIKeyDVPLSPQFRZDRRN-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.29
Rot. Bonds6

About 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine

2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine (PubChem CID 90960586) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine
PubChem CID90960586
Molecular FormulaC26H27F3N4O2S
Molecular Weight516.59 g/mol
Exact Mass516.18
IUPAC Name2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine
SMILESCC(C)(C)CCCS(=O)(=O)c1ccc(-c2c(N)c3cc(C(F)(F)F)cnc3n2-c2ccccc2)nc1
InChIInChI=1S/C26H27F3N4O2S/c1-25(2,3)12-7-13-36(34,35)19-10-11-21(31-16-19)23-22(30)20-14-17(26(27,28)29)15-32-24(20)33(23)18-8-5-4-6-9-18/h4-6,8-11,14-16H,7,12-13,30H2,1-3H3
InChIKeyDVPLSPQFRZDRRN-UHFFFAOYSA-N
XLogP6.29
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine (CID 90960586) is 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine is CC(C)(C)CCCS(=O)(=O)c1ccc(-c2c(N)c3cc(C(F)(F)F)cnc3n2-c2ccccc2)nc1.
What is the InChIKey of 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
The InChIKey is DVPLSPQFRZDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c1-25(2,3)12-7-13-36(34,35)19-10-11-21(31-16-19)23-22(30)20-14-17(26(27,28)29)15-32-24(20)33(23)18-8-5-4-6-9-18/h4-6,8-11,14-16H,7,12-13,30H2,1-3H3.
What are the key properties of 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine?
2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine has a molecular weight of 516.59 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4-dimethylpentylsulfonyl)-2-pyridinyl]-1-phenyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 90960586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).