7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine

C22H22F3N3O5S — CID 162608656

IUPAC7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1cc(-c2cc(S(=O)(=O)C(C)C(F)(F)F)cnc2OCC2C3COCC32)c2ccnc-2n1O
InChIInChI=1S/C22H22F3N3O5S/c1-11-5-15(14-3-4-26-20(14)28(11)29)16-6-13(34(30,31)12(2)22(23,24)25)7-27-21(16)33-10-19-17-8-32-9-18(17)19/h3-7,12,17-19,29H,8-10H2,1-2H3
InChIKeyIDXLKTGKSUDKIL-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.59
Rot. Bonds6

About 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine

7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine (PubChem CID 162608656) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
PubChem CID162608656
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine
SMILESCc1cc(-c2cc(S(=O)(=O)C(C)C(F)(F)F)cnc2OCC2C3COCC32)c2ccnc-2n1O
InChIInChI=1S/C22H22F3N3O5S/c1-11-5-15(14-3-4-26-20(14)28(11)29)16-6-13(34(30,31)12(2)22(23,24)25)7-27-21(16)33-10-19-17-8-32-9-18(17)19/h3-7,12,17-19,29H,8-10H2,1-2H3
InChIKeyIDXLKTGKSUDKIL-UHFFFAOYSA-N
XLogP3.59
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

4-[2-[(3,3-Difluorocyclobutyl)methoxy]-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278579
4-[2-(7-Hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-4-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenoxy]cyclohexan-1-ol
CID 135278634
N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)pyridin-3-yl]ethanesulfonamide
CID 135278698
4-[2-(4-Cyclopropyl-2-fluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278731
1-[4-(2,4-Difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylcyclopropane-1-carbonitrile
CID 135278753
4-[2-(4,4-Difluorocyclohexyl)oxy-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278758
2-[4-(2,4-Difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylacetonitrile
CID 135278768
4-[5-Ethylsulfonyl-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278769
4-[2-(2,4-Difluorophenoxy)-5-ethylsulfonylphenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278771
4-[5-Ethylsulfonyl-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278775
4-[5-Ethylsulfonyl-2-[4-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 135278777
7-Hydroxy-6-methyl-4-[2-(4-methylcyclohexyl)oxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]pyrrolo[2,3-b]pyridine
CID 135278818

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine (CID 162608656) is 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine is Cc1cc(-c2cc(S(=O)(=O)C(C)C(F)(F)F)cnc2OCC2C3COCC32)c2ccnc-2n1O.
What is the InChIKey of 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
The InChIKey is IDXLKTGKSUDKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-11-5-15(14-3-4-26-20(14)28(11)29)16-6-13(34(30,31)12(2)22(23,24)25)7-27-21(16)33-10-19-17-8-32-9-18(17)19/h3-7,12,17-19,29H,8-10H2,1-2H3.
What are the key properties of 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine?
7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine has a molecular weight of 497.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-methyl-4-[2-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)-5-(1,1,1-trifluoropropan-2-ylsulfonyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162608656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).