2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C36H34FN9O2 — CID 171614734

IUPAC2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC(=O)N1CC2(CC(n3cc(-c4cc5c(-c6ccc(N7CC8CC(C7)N8Cc7cc(F)ccc7O)nc6)c(C#N)cnc5[nH]4)cn3)C2)C1
InChIInChI=1S/C36H34FN9O2/c1-21(47)44-19-36(20-44)9-29(10-36)46-16-25(14-41-46)31-8-30-34(24(11-38)13-40-35(30)42-31)22-2-5-33(39-12-22)43-17-27-7-28(18-43)45(27)15-23-6-26(37)3-4-32(23)48/h2-6,8,12-14,16,27-29,48H,7,9-10,15,17-20H2,1H3,(H,40,42)
InChIKeyYFTNXVLMYDBRMR-UHFFFAOYSA-N
MW643.73 g/mol
LogP4.85
Rot. Bonds6

About 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614734) has the molecular formula C36H34FN9O2 and a molecular weight of 643.73 g/mol. Its IUPAC name is 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614734
Molecular FormulaC36H34FN9O2
Molecular Weight643.73 g/mol
Exact Mass643.28
IUPAC Name2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC(=O)N1CC2(CC(n3cc(-c4cc5c(-c6ccc(N7CC8CC(C7)N8Cc7cc(F)ccc7O)nc6)c(C#N)cnc5[nH]4)cn3)C2)C1
InChIInChI=1S/C36H34FN9O2/c1-21(47)44-19-36(20-44)9-29(10-36)46-16-25(14-41-46)31-8-30-34(24(11-38)13-40-35(30)42-31)22-2-5-33(39-12-22)43-17-27-7-28(18-43)45(27)15-23-6-26(37)3-4-32(23)48/h2-6,8,12-14,16,27-29,48H,7,9-10,15,17-20H2,1H3,(H,40,42)
InChIKeyYFTNXVLMYDBRMR-UHFFFAOYSA-N
XLogP4.85
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.73
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

4-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 50996359
4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-2-hydroxyphenyl]methyl]piperazine-1-carboxylic acid
CID 118140351
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140401
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140444
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140466
3-[(3R)-3-[[5-fluoro-6-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140467
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-(methylaminomethyl)phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140473
3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
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N-[4-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]propanamide
CID 138627289
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CID 144859352
3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
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CID 166458791

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614734) is 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC(=O)N1CC2(CC(n3cc(-c4cc5c(-c6ccc(N7CC8CC(C7)N8Cc7cc(F)ccc7O)nc6)c(C#N)cnc5[nH]4)cn3)C2)C1.
What is the InChIKey of 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is YFTNXVLMYDBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN9O2/c1-21(47)44-19-36(20-44)9-29(10-36)46-16-25(14-41-46)31-8-30-34(24(11-38)13-40-35(30)42-31)22-2-5-33(39-12-22)43-17-27-7-28(18-43)45(27)15-23-6-26(37)3-4-32(23)48/h2-6,8,12-14,16,27-29,48H,7,9-10,15,17-20H2,1H3,(H,40,42).
What are the key properties of 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 643.73 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).