4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

C36H30FN7O4S — CID 171614791

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3nc(C)co3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C36H30FN7O4S/c1-21-3-7-29(8-4-21)49(46,47)44-31(36-41-22(2)20-48-36)13-30-34(25(14-38)16-40-35(30)44)23-5-10-33(39-15-23)42-18-27-12-28(19-42)43(27)17-24-11-26(37)6-9-32(24)45/h3-11,13,15-16,20,27-28,45H,12,17-19H2,1-2H3
InChIKeyUTWJXIJCUHZCSN-UHFFFAOYSA-N
MW675.75 g/mol
LogP5.79
Rot. Bonds7

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614791) has the molecular formula C36H30FN7O4S and a molecular weight of 675.75 g/mol. Its IUPAC name is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614791
Molecular FormulaC36H30FN7O4S
Molecular Weight675.75 g/mol
Exact Mass675.21
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3nc(C)co3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C36H30FN7O4S/c1-21-3-7-29(8-4-21)49(46,47)44-31(36-41-22(2)20-48-36)13-30-34(25(14-38)16-40-35(30)44)23-5-10-33(39-15-23)42-18-27-12-28(19-42)43(27)17-24-11-26(37)6-9-32(24)45/h3-11,13,15-16,20,27-28,45H,12,17-19H2,1-2H3
InChIKeyUTWJXIJCUHZCSN-UHFFFAOYSA-N
XLogP5.79
TPSA141.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

[6-[3-Fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol
CID 162477336
4-[6-[6-[(5-Fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(5-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614784
4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614810
4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614974
4-fluoro-2-[[3-[5-[6-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]phenol
CID 172219311
1-[[4-[3-(2-Fluoro-4-pyridinyl)-2-(furan-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 176223679
2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;2-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]phenol;2-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide
CID 157309874
5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;2-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]phenol;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide
CID 159916647
1-[[4-[3-(2-Methyl-[1,3]oxazolo[5,4-b]pyridin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 175864003

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614791) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3nc(C)co3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1.
What is the InChIKey of 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is UTWJXIJCUHZCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN7O4S/c1-21-3-7-29(8-4-21)49(46,47)44-31(36-41-22(2)20-48-36)13-30-34(25(14-38)16-40-35(30)44)23-5-10-33(39-15-23)42-18-27-12-28(19-42)43(27)17-24-11-26(37)6-9-32(24)45/h3-11,13,15-16,20,27-28,45H,12,17-19H2,1-2H3.
What are the key properties of 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 675.75 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).