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

C29H23F3N8O — CID 171614705

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

2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614705) has the molecular formula C29H23F3N8O and a molecular weight of 556.55 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 171614705
• Molecular Formula: C29H23F3N8O
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cnc2[nH]c(-c3cnn(C(F)F)c3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1
• InChI: InChI=1S/C29H23F3N8O/c30-20-2-3-25(41)17(5-20)12-39-21-6-22(39)15-38(14-21)26-4-1-16(9-34-26)27-18(8-33)10-35-28-23(27)7-24(37-28)19-11-36-40(13-19)29(31)32/h1-5,7,9-11,13,21-22,29,41H,6,12,14-15H2,(H,35,37)
• InChIKey: WCPFUZODJLKGCQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 109.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614705) is 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]c(-c3cnn(C(F)F)c3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1.

What is the InChIKey of 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is WCPFUZODJLKGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N8O/c30-20-2-3-25(41)17(5-20)12-39-21-6-22(39)15-38(14-21)26-4-1-16(9-34-26)27-18(8-33)10-35-28-23(27)7-24(37-28)19-11-36-40(13-19)29(31)32/h1-5,7,9-11,13,21-22,29,41H,6,12,14-15H2,(H,35,37).

What are the key properties of 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 556.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).