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

C36H30FN7O3S2 — CID 171614745

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-(5-methyl-1,3-thiazol-2-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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614745) has the molecular formula C36H30FN7O3S2 and a molecular weight of 691.81 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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614745
• Molecular Formula: C36H30FN7O3S2
• Molecular Weight: 691.81 g/mol
• Exact Mass: 691.18
• IUPAC Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3ncc(C)s3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
• InChI: InChI=1S/C36H30FN7O3S2/c1-21-3-7-29(8-4-21)49(46,47)44-31(36-41-15-22(2)48-36)13-30-34(25(14-38)17-40-35(30)44)23-5-10-33(39-16-23)42-19-27-12-28(20-42)43(27)18-24-11-26(37)6-9-32(24)45/h3-11,13,15-17,27-28,45H,12,18-20H2,1-2H3
• InChIKey: LPNHCHGHSUQBRR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.81
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-(5-methyl-1,3-thiazol-2-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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614745) 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-(5-methyl-1,3-thiazol-2-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-(5-methyl-1,3-thiazol-2-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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3ncc(C)s3)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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is LPNHCHGHSUQBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN7O3S2/c1-21-3-7-29(8-4-21)49(46,47)44-31(36-41-15-22(2)48-36)13-30-34(25(14-38)17-40-35(30)44)23-5-10-33(39-16-23)42-19-27-12-28(20-42)43(27)18-24-11-26(37)6-9-32(24)45/h3-11,13,15-17,27-28,45H,12,18-20H2,1-2H3.

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-(5-methyl-1,3-thiazol-2-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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 691.81 g/mol, XLogP of 6.26, 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-(5-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).