4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C30H27FN8O — CID 171614972

IUPAC4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(C5NC6(Cc7cc(F)ccc7O)CCC5NC6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C30H27FN8O/c1-39-15-20(14-36-39)25-9-22-27(19(11-32)13-34-29(22)37-25)17-2-4-23(33-12-17)28-24-6-7-30(38-28,16-35-24)10-18-8-21(31)3-5-26(18)40/h2-5,8-9,12-15,24,28,35,38,40H,6-7,10,16H2,1H3,(H,34,37)
InChIKeyIUWJEUKZEVCKPC-UHFFFAOYSA-N
MW534.60 g/mol
LogP4.12
Rot. Bonds5

About 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614972) has the molecular formula C30H27FN8O and a molecular weight of 534.60 g/mol. Its IUPAC name is 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614972
Molecular FormulaC30H27FN8O
Molecular Weight534.60 g/mol
Exact Mass534.23
IUPAC Name4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCn1cc(-c2cc3c(-c4ccc(C5NC6(Cc7cc(F)ccc7O)CCC5NC6)nc4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C30H27FN8O/c1-39-15-20(14-36-39)25-9-22-27(19(11-32)13-34-29(22)37-25)17-2-4-23(33-12-17)28-24-6-7-30(38-28,16-35-24)10-18-8-21(31)3-5-26(18)40/h2-5,8-9,12-15,24,28,35,38,40H,6-7,10,16H2,1H3,(H,34,37)
InChIKeyIUWJEUKZEVCKPC-UHFFFAOYSA-N
XLogP4.12
TPSA127.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-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-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614972) is 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cn1cc(-c2cc3c(-c4ccc(C5NC6(Cc7cc(F)ccc7O)CCC5NC6)nc4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is IUWJEUKZEVCKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O/c1-39-15-20(14-36-39)25-9-22-27(19(11-32)13-34-29(22)37-25)17-2-4-23(33-12-17)28-24-6-7-30(38-28,16-35-24)10-18-8-21(31)3-5-26(18)40/h2-5,8-9,12-15,24,28,35,38,40H,6-7,10,16H2,1H3,(H,34,37).
What are the key properties of 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 534.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[(5-fluoro-2-hydroxyphenyl)methyl]-2,5-diazabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).