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

C37H30F4N8O3S — CID 171614956

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-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614956) has the molecular formula C37H30F4N8O3S and a molecular weight of 742.76 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-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614956
• Molecular Formula: C37H30F4N8O3S
• Molecular Weight: 742.76 g/mol
• Exact Mass: 742.21
• 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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3C(F)(F)F)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
• InChI: InChI=1S/C37H30F4N8O3S/c1-21-3-7-28(8-4-21)53(51,52)49-31(30-20-46(2)45-35(30)37(39,40)41)13-29-34(24(14-42)16-44-36(29)49)22-5-10-33(43-15-22)47-18-26-12-27(19-47)48(26)17-23-11-25(38)6-9-32(23)50/h3-11,13,15-16,20,26-27,50H,12,17-19H2,1-2H3
• InChIKey: XHPVAVZOOSQTSC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.76
LogP ≤ 5	6.24
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-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614956) 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-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cn(C)nc3C(F)(F)F)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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is XHPVAVZOOSQTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F4N8O3S/c1-21-3-7-28(8-4-21)53(51,52)49-31(30-20-46(2)45-35(30)37(39,40)41)13-29-34(24(14-42)16-44-36(29)49)22-5-10-33(43-15-22)47-18-26-12-27(19-47)48(26)17-23-11-25(38)6-9-32(23)50/h3-11,13,15-16,20,26-27,50H,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]-1-(4-methylphenyl)sulfonyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 742.76 g/mol, XLogP of 6.24, 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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).