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

C29H25FN8O — CID 171614888

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1ccc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)n1
InChIInChI=1S/C29H25FN8O/c1-36-7-6-24(35-36)25-10-23-28(19(11-31)13-33-29(23)34-25)17-2-5-27(32-12-17)37-15-21-9-22(16-37)38(21)14-18-8-20(30)3-4-26(18)39/h2-8,10,12-13,21-22,39H,9,14-16H2,1H3,(H,33,34)
InChIKeyOIUSZDPPVRJHSX-UHFFFAOYSA-N
MW520.57 g/mol
LogP4.20
Rot. Bonds5

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614888) has the molecular formula C29H25FN8O and a molecular weight of 520.57 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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614888
Molecular FormulaC29H25FN8O
Molecular Weight520.57 g/mol
Exact Mass520.21
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1ccc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)n1
InChIInChI=1S/C29H25FN8O/c1-36-7-6-24(35-36)25-10-23-28(19(11-31)13-33-29(23)34-25)17-2-5-27(32-12-17)37-15-21-9-22(16-37)38(21)14-18-8-20(30)3-4-26(18)39/h2-8,10,12-13,21-22,39H,9,14-16H2,1H3,(H,33,34)
InChIKeyOIUSZDPPVRJHSX-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-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614888) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1ccc(-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-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is OIUSZDPPVRJHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-36-7-6-24(35-36)25-10-23-28(19(11-31)13-33-29(23)34-25)17-2-5-27(32-12-17)37-15-21-9-22(16-37)38(21)14-18-8-20(30)3-4-26(18)39/h2-8,10,12-13,21-22,39H,9,14-16H2,1H3,(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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).