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

C36H31FN8O3S — CID 171614961

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccnn3C)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C36H31FN8O3S/c1-22-3-7-29(8-4-22)49(47,48)45-32(31-11-12-41-42(31)2)15-30-35(25(16-38)18-40-36(30)45)23-5-10-34(39-17-23)43-20-27-14-28(21-43)44(27)19-24-13-26(37)6-9-33(24)46/h3-13,15,17-18,27-28,46H,14,19-21H2,1-2H3
InChIKeyIZLGINBEUSZPSO-UHFFFAOYSA-N
MW674.76 g/mol
LogP5.22
Rot. Bonds7

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614961) has the molecular formula C36H31FN8O3S and a molecular weight of 674.76 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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614961
Molecular FormulaC36H31FN8O3S
Molecular Weight674.76 g/mol
Exact Mass674.22
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccnn3C)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C36H31FN8O3S/c1-22-3-7-29(8-4-22)49(47,48)45-32(31-11-12-41-42(31)2)15-30-35(25(16-38)18-40-36(30)45)23-5-10-34(39-17-23)43-20-27-14-28(21-43)44(27)19-24-13-26(37)6-9-33(24)46/h3-13,15,17-18,27-28,46H,14,19-21H2,1-2H3
InChIKeyIZLGINBEUSZPSO-UHFFFAOYSA-N
XLogP5.22
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 55.22
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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614961) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3ccnn3C)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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is IZLGINBEUSZPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN8O3S/c1-22-3-7-29(8-4-22)49(47,48)45-32(31-11-12-41-42(31)2)15-30-35(25(16-38)18-40-36(30)45)23-5-10-34(39-17-23)43-20-27-14-28(21-43)44(27)19-24-13-26(37)6-9-33(24)46/h3-13,15,17-18,27-28,46H,14,19-21H2,1-2H3.
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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 674.76 g/mol, XLogP of 5.22, 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]-1-(4-methylphenyl)sulfonyl-2-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).