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

C34H34FN9O — CID 171614779

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCN1CCC(n2cc(-c3cc4c(-c5ccc(N6CC7CC(C6)N7Cc6cc(F)ccc6O)nc5)c(C#N)cnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H34FN9O/c1-41-8-6-26(7-9-41)44-18-24(16-39-44)30-12-29-33(23(13-36)15-38-34(29)40-30)21-2-5-32(37-14-21)42-19-27-11-28(20-42)43(27)17-22-10-25(35)3-4-31(22)45/h2-5,10,12,14-16,18,26-28,45H,6-9,11,17,19-20H2,1H3,(H,38,40)
InChIKeyQUOXIBNIFRYZER-UHFFFAOYSA-N
MW603.71 g/mol
LogP4.93
Rot. Bonds6

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(1-methylpiperidin-4-yl)pyrazol-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614779) has the molecular formula C34H34FN9O and a molecular weight of 603.71 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-(1-methylpiperidin-4-yl)pyrazol-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614779
Molecular FormulaC34H34FN9O
Molecular Weight603.71 g/mol
Exact Mass603.29
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCN1CCC(n2cc(-c3cc4c(-c5ccc(N6CC7CC(C6)N7Cc6cc(F)ccc6O)nc5)c(C#N)cnc4[nH]3)cn2)CC1
InChIInChI=1S/C34H34FN9O/c1-41-8-6-26(7-9-41)44-18-24(16-39-44)30-12-29-33(23(13-36)15-38-34(29)40-30)21-2-5-32(37-14-21)42-19-27-11-28(20-42)43(27)17-22-10-25(35)3-4-31(22)45/h2-5,10,12,14-16,18,26-28,45H,6-9,11,17,19-20H2,1H3,(H,38,40)
InChIKeyQUOXIBNIFRYZER-UHFFFAOYSA-N
XLogP4.93
TPSA113.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(1-methylpiperidin-4-yl)pyrazol-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-[1-(1-methylpiperidin-4-yl)pyrazol-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614779) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(1-methylpiperidin-4-yl)pyrazol-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-[1-(1-methylpiperidin-4-yl)pyrazol-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CN1CCC(n2cc(-c3cc4c(-c5ccc(N6CC7CC(C6)N7Cc6cc(F)ccc6O)nc5)c(C#N)cnc4[nH]3)cn2)CC1.
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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QUOXIBNIFRYZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN9O/c1-41-8-6-26(7-9-41)44-18-24(16-39-44)30-12-29-33(23(13-36)15-38-34(29)40-30)21-2-5-32(37-14-21)42-19-27-11-28(20-42)43(27)17-22-10-25(35)3-4-31(22)45/h2-5,10,12,14-16,18,26-28,45H,6-9,11,17,19-20H2,1H3,(H,38,40).
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-(1-methylpiperidin-4-yl)pyrazol-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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 603.71 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).