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

C29H28FN7O2 — CID 171614804

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC1(O)CN(c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)C1
InChIInChI=1S/C29H28FN7O2/c1-29(39)15-36(16-29)26-8-23-27(19(9-31)11-33-28(23)34-26)17-2-5-25(32-10-17)35-13-21-7-22(14-35)37(21)12-18-6-20(30)3-4-24(18)38/h2-6,8,10-11,21-22,38-39H,7,12-16H2,1H3,(H,33,34)
InChIKeyQZWNDZZPYNGILJ-UHFFFAOYSA-N
MW525.59 g/mol
LogP3.38
Rot. Bonds5

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614804) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 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-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614804
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC1(O)CN(c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)C1
InChIInChI=1S/C29H28FN7O2/c1-29(39)15-36(16-29)26-8-23-27(19(9-31)11-33-28(23)34-26)17-2-5-25(32-10-17)35-13-21-7-22(14-35)37(21)12-18-6-20(30)3-4-24(18)38/h2-6,8,10-11,21-22,38-39H,7,12-16H2,1H3,(H,33,34)
InChIKeyQZWNDZZPYNGILJ-UHFFFAOYSA-N
XLogP3.38
TPSA115.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-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-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614804) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC1(O)CN(c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)C1.
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-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QZWNDZZPYNGILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-29(39)15-36(16-29)26-8-23-27(19(9-31)11-33-28(23)34-26)17-2-5-25(32-10-17)35-13-21-7-22(14-35)37(21)12-18-6-20(30)3-4-24(18)38/h2-6,8,10-11,21-22,38-39H,7,12-16H2,1H3,(H,33,34).
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-(3-hydroxy-3-methylazetidin-1-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-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 525.59 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).