7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

C34H29BrF6N4O4S2 — CID 157487126

IUPAC7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCS(=O)(=O)c1cc(C)cnc1C1=C(Br)c2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H14BrF3N2O2S.C17H15F3N2O2S/c1-3-26(24,25)13-4-9(2)7-22-16(13)12-6-10-5-11(17(19,20)21)8-23-15(10)14(12)18;1-3-25(23,24)15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12/h4-5,7-8H,3,6H2,1-2H3;4,6-9H,3,5H2,1-2H3
InChIKeyBWVRFVXZTHYMKF-UHFFFAOYSA-N
MW815.66 g/mol
LogP8.11
Rot. Bonds6

About 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine

7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (PubChem CID 157487126) has the molecular formula C34H29BrF6N4O4S2 and a molecular weight of 815.66 g/mol. Its IUPAC name is 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
PubChem CID157487126
Molecular FormulaC34H29BrF6N4O4S2
Molecular Weight815.66 g/mol
Exact Mass814.07
IUPAC Name7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine
SMILESCCS(=O)(=O)c1cc(C)cnc1C1=C(Br)c2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H14BrF3N2O2S.C17H15F3N2O2S/c1-3-26(24,25)13-4-9(2)7-22-16(13)12-6-10-5-11(17(19,20)21)8-23-15(10)14(12)18;1-3-25(23,24)15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12/h4-5,7-8H,3,6H2,1-2H3;4,6-9H,3,5H2,1-2H3
InChIKeyBWVRFVXZTHYMKF-UHFFFAOYSA-N
XLogP8.11
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.66
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The IUPAC name of 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine (CID 157487126) is 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine.
What is the SMILES notation for 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The canonical SMILES for 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is CCS(=O)(=O)c1cc(C)cnc1C1=C(Br)c2ncc(C(F)(F)F)cc2C1.CCS(=O)(=O)c1cc(C)cnc1C1=Cc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
The InChIKey is BWVRFVXZTHYMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O2S.C17H15F3N2O2S/c1-3-26(24,25)13-4-9(2)7-22-16(13)12-6-10-5-11(17(19,20)21)8-23-15(10)14(12)18;1-3-25(23,24)15-4-10(2)8-22-16(15)12-5-11-6-13(17(18,19)20)9-21-14(11)7-12/h4-5,7-8H,3,6H2,1-2H3;4,6-9H,3,5H2,1-2H3.
What are the key properties of 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine?
7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine has a molecular weight of 815.66 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine;6-(3-ethylsulfonyl-5-methyl-2-pyridinyl)-3-(trifluoromethyl)-5H-cyclopenta[b]pyridine is sourced from PubChem (CID 157487126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).