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

C29H24FN7O2 — CID 171614810

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1coc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)n1
InChIInChI=1S/C29H24FN7O2/c1-16-15-39-29(34-16)24-8-23-27(19(9-31)11-33-28(23)35-24)17-2-5-26(32-10-17)36-13-21-7-22(14-36)37(21)12-18-6-20(30)3-4-25(18)38/h2-6,8,10-11,15,21-22,38H,7,12-14H2,1H3,(H,33,35)
InChIKeyNPNOSGHLHOXYFS-UHFFFAOYSA-N
MW521.56 g/mol
LogP4.77
Rot. Bonds5

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-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-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614810) has the molecular formula C29H24FN7O2 and a molecular weight of 521.56 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-(4-methyl-1,3-oxazol-2-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-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614810
Molecular FormulaC29H24FN7O2
Molecular Weight521.56 g/mol
Exact Mass521.20
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1coc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)n1
InChIInChI=1S/C29H24FN7O2/c1-16-15-39-29(34-16)24-8-23-27(19(9-31)11-33-28(23)35-24)17-2-5-26(32-10-17)36-13-21-7-22(14-36)37(21)12-18-6-20(30)3-4-25(18)38/h2-6,8,10-11,15,21-22,38H,7,12-14H2,1H3,(H,33,35)
InChIKeyNPNOSGHLHOXYFS-UHFFFAOYSA-N
XLogP4.77
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.77
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-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-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-(4-methyl-1,3-oxazol-2-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-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614810) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(4-methyl-1,3-oxazol-2-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-(4-methyl-1,3-oxazol-2-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-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1coc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)n1.
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-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is NPNOSGHLHOXYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O2/c1-16-15-39-29(34-16)24-8-23-27(19(9-31)11-33-28(23)35-24)17-2-5-26(32-10-17)36-13-21-7-22(14-36)37(21)12-18-6-20(30)3-4-25(18)38/h2-6,8,10-11,15,21-22,38H,7,12-14H2,1H3,(H,33,35).
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-(4-methyl-1,3-oxazol-2-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-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 521.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 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-(4-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).