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

C32H32FN9O — CID 171614712

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-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]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614712) has the molecular formula C32H32FN9O and a molecular weight of 577.67 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-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-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]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614712
• Molecular Formula: C32H32FN9O
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: CNCCCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1
• InChI: InChI=1S/C32H32FN9O/c1-35-7-2-8-41-16-23(15-38-41)28-11-27-31(22(12-34)14-37-32(27)39-28)20-3-6-30(36-13-20)40-18-25-10-26(19-40)42(25)17-21-9-24(33)4-5-29(21)43/h3-6,9,11,13-16,25-26,35,43H,2,7-8,10,17-19H2,1H3,(H,37,39)
• InChIKey: FEEYOSDIDBVOCN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 121.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-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]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614712) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-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]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-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]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CNCCCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1.

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-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is FEEYOSDIDBVOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O/c1-35-7-2-8-41-16-23(15-38-41)28-11-27-31(22(12-34)14-37-32(27)39-28)20-3-6-30(36-13-20)40-18-25-10-26(19-40)42(25)17-21-9-24(33)4-5-29(21)43/h3-6,9,11,13-16,25-26,35,43H,2,7-8,10,17-19H2,1H3,(H,37,39).

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-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-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]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 577.67 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).