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

C29H28FN7O2 — CID 171614770

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]c(N3CCOCC3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1
InChIInChI=1S/C29H28FN7O2/c30-21-2-3-25(38)19(9-21)15-37-22-10-23(37)17-36(16-22)26-4-1-18(13-32-26)28-20(12-31)14-33-29-24(28)11-27(34-29)35-5-7-39-8-6-35/h1-4,9,11,13-14,22-23,38H,5-8,10,15-17H2,(H,33,34)
InChIKeyLCFUEKUDBANQEN-UHFFFAOYSA-N
MW525.59 g/mol
LogP3.64
Rot. Bonds5

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-morpholin-4-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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614770) 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-morpholin-4-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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614770
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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]c(N3CCOCC3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1
InChIInChI=1S/C29H28FN7O2/c30-21-2-3-25(38)19(9-21)15-37-22-10-23(37)17-36(16-22)26-4-1-18(13-32-26)28-20(12-31)14-33-29-24(28)11-27(34-29)35-5-7-39-8-6-35/h1-4,9,11,13-14,22-23,38H,5-8,10,15-17H2,(H,33,34)
InChIKeyLCFUEKUDBANQEN-UHFFFAOYSA-N
XLogP3.64
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.64
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-morpholin-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-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-morpholin-4-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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614770) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-morpholin-4-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-morpholin-4-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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]c(N3CCOCC3)cc2c1-c1ccc(N2CC3CC(C2)N3Cc2cc(F)ccc2O)nc1.
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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is LCFUEKUDBANQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c30-21-2-3-25(38)19(9-21)15-37-22-10-23(37)17-36(16-22)26-4-1-18(13-32-26)28-20(12-31)14-33-29-24(28)11-27(34-29)35-5-7-39-8-6-35/h1-4,9,11,13-14,22-23,38H,5-8,10,15-17H2,(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-morpholin-4-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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 525.59 g/mol, XLogP of 3.64, 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-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).