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

C28H24FN9O — CID 171614942

IUPAC4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C28H24FN9O/c1-36-12-19(11-34-36)24-6-23-26(17(7-30)8-31-27(23)35-24)18-9-32-28(33-10-18)37-14-21-5-22(15-37)38(21)13-16-4-20(29)2-3-25(16)39/h2-4,6,8-12,21-22,39H,5,13-15H2,1H3,(H,31,35)
InChIKeyBYURFJOWVZKWGV-UHFFFAOYSA-N
MW521.56 g/mol
LogP3.60
Rot. Bonds5

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

4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614942) has the molecular formula C28H24FN9O and a molecular weight of 521.56 g/mol. Its IUPAC name is 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614942
Molecular FormulaC28H24FN9O
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC Name4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C28H24FN9O/c1-36-12-19(11-34-36)24-6-23-26(17(7-30)8-31-27(23)35-24)18-9-32-28(33-10-18)37-14-21-5-22(15-37)38(21)13-16-4-20(29)2-3-25(16)39/h2-4,6,8-12,21-22,39H,5,13-15H2,1H3,(H,31,35)
InChIKeyBYURFJOWVZKWGV-UHFFFAOYSA-N
XLogP3.60
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614942) is 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is BYURFJOWVZKWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN9O/c1-36-12-19(11-34-36)24-6-23-26(17(7-30)8-31-27(23)35-24)18-9-32-28(33-10-18)37-14-21-5-22(15-37)38(21)13-16-4-20(29)2-3-25(16)39/h2-4,6,8-12,21-22,39H,5,13-15H2,1H3,(H,31,35).
What are the key properties of 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 521.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).