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

C29H25FN8O — CID 171614813

IUPAC4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5c(O)cccc5F)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C29H25FN8O/c1-36-13-19(12-34-36)25-8-22-28(18(9-31)11-33-29(22)35-25)17-5-6-27(32-10-17)37-14-20-7-21(15-37)38(20)16-23-24(30)3-2-4-26(23)39/h2-6,8,10-13,20-21,39H,7,14-16H2,1H3,(H,33,35)
InChIKeyWTLZAYKDYCVEDR-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.20
Rot. Bonds5

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

4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614813) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614813
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5c(O)cccc5F)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C29H25FN8O/c1-36-13-19(12-34-36)25-8-22-28(18(9-31)11-33-29(22)35-25)17-5-6-27(32-10-17)37-14-20-7-21(15-37)38(20)16-23-24(30)3-2-4-26(23)39/h2-6,8,10-13,20-21,39H,7,14-16H2,1H3,(H,33,35)
InChIKeyWTLZAYKDYCVEDR-UHFFFAOYSA-N
XLogP4.20
TPSA109.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-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-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614813) is 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5c(O)cccc5F)nc4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is WTLZAYKDYCVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-36-13-19(12-34-36)25-8-22-28(18(9-31)11-33-29(22)35-25)17-5-6-27(32-10-17)37-14-20-7-21(15-37)38(20)16-23-24(30)3-2-4-26(23)39/h2-6,8,10-13,20-21,39H,7,14-16H2,1H3,(H,33,35).
What are the key properties of 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 520.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(2-fluoro-6-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).