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

C30H27FN6O2 — CID 171614764

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC(C)(O)C#Cc1cc2c(-c3ccc(N4CC5CC(C4)N5Cc4cc(F)ccc4O)nc3)c(C#N)cnc2[nH]1
InChIInChI=1S/C30H27FN6O2/c1-30(2,39)8-7-22-10-25-28(20(12-32)14-34-29(25)35-22)18-3-6-27(33-13-18)36-16-23-11-24(17-36)37(23)15-19-9-21(31)4-5-26(19)38/h3-6,9-10,13-14,23-24,38-39H,11,15-17H2,1-2H3,(H,34,35)
InChIKeyUJQNOQBNILVZIA-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.93
Rot. Bonds4

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylbut-1-ynyl)-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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614764) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 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-methylbut-1-ynyl)-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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614764
Molecular FormulaC30H27FN6O2
Molecular Weight522.58 g/mol
Exact Mass522.22
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC(C)(O)C#Cc1cc2c(-c3ccc(N4CC5CC(C4)N5Cc4cc(F)ccc4O)nc3)c(C#N)cnc2[nH]1
InChIInChI=1S/C30H27FN6O2/c1-30(2,39)8-7-22-10-25-28(20(12-32)14-34-29(25)35-22)18-3-6-27(33-13-18)36-16-23-11-24(17-36)37(23)15-19-9-21(31)4-5-26(19)38/h3-6,9-10,13-14,23-24,38-39H,11,15-17H2,1-2H3,(H,34,35)
InChIKeyUJQNOQBNILVZIA-UHFFFAOYSA-N
XLogP3.93
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

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US9796708, Example 1149
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US9796708, Example 1303
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US20250136596, Example 62
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US20250136596, Example 94
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3-(12-Fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol
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2-(1-(6-(4-hydroxy-1-methylpiperidin-4-yl)pyridin-3-yl)ethylamino)-4-(5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidine-5-carbonitrile
CID 57465845
12-(3-Fluoro-5-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266492
12-(5-Fluoro-2-hydroxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266635
2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70649311

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-methylbut-1-ynyl)-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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614764) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-hydroxy-3-methylbut-1-ynyl)-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-methylbut-1-ynyl)-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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC(C)(O)C#Cc1cc2c(-c3ccc(N4CC5CC(C4)N5Cc4cc(F)ccc4O)nc3)c(C#N)cnc2[nH]1.
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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is UJQNOQBNILVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-30(2,39)8-7-22-10-25-28(20(12-32)14-34-29(25)35-22)18-3-6-27(33-13-18)36-16-23-11-24(17-36)37(23)15-19-9-21(31)4-5-26(19)38/h3-6,9-10,13-14,23-24,38-39H,11,15-17H2,1-2H3,(H,34,35).
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-(3-hydroxy-3-methylbut-1-ynyl)-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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 522.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).