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

C31H29FN8O2 — CID 171614727

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC[C@@H](O)Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C31H29FN8O2/c1-18(41)13-39-14-22(12-36-39)27-8-26-30(21(9-33)11-35-31(26)37-27)19-2-5-29(34-10-19)38-16-24-7-25(17-38)40(24)15-20-6-23(32)3-4-28(20)42/h2-6,8,10-12,14,18,24-25,41-42H,7,13,15-17H2,1H3,(H,35,37)/t18-,24?,25?/m1/s1
InChIKeyTVWNJYHGWJQTKO-SGAUDOEVSA-N
MW564.63 g/mol
LogP4.05
Rot. Bonds7

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614727) has the molecular formula C31H29FN8O2 and a molecular weight of 564.63 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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614727
Molecular FormulaC31H29FN8O2
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC[C@@H](O)Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C31H29FN8O2/c1-18(41)13-39-14-22(12-36-39)27-8-26-30(21(9-33)11-35-31(26)37-27)19-2-5-29(34-10-19)38-16-24-7-25(17-38)40(24)15-20-6-23(32)3-4-28(20)42/h2-6,8,10-12,14,18,24-25,41-42H,7,13,15-17H2,1H3,(H,35,37)/t18-,24?,25?/m1/s1
InChIKeyTVWNJYHGWJQTKO-SGAUDOEVSA-N
XLogP4.05
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.05
H-Bond Donors ≤ 53
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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

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3-[4-Amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
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1-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperidin-4-ol
CID 90344890
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-[4-Amino-1-[1-[3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 118572981
2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-pyridin-2-ylindolizine-1-carbonitrile
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2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(morpholin-4-ylmethyl)indolizine-1-carbonitrile
CID 118573179

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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614727) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is C[C@@H](O)Cn1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc3[nH]2)cn1.
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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is TVWNJYHGWJQTKO-SGAUDOEVSA-N. The full InChI is InChI=1S/C31H29FN8O2/c1-18(41)13-39-14-22(12-36-39)27-8-26-30(21(9-33)11-35-31(26)37-27)19-2-5-29(34-10-19)38-16-24-7-25(17-38)40(24)15-20-6-23(32)3-4-28(20)42/h2-6,8,10-12,14,18,24-25,41-42H,7,13,15-17H2,1H3,(H,35,37)/t18-,24?,25?/m1/s1.
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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 564.63 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 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-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).