4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C40H38FN9O3S — CID 171614690

IUPAC4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C4CCNCC4)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C40H38FN9O3S/c1-25-2-6-34(7-3-25)54(52,53)50-36(29-20-46-49(22-29)31-10-12-43-13-11-31)16-35-39(28(17-42)19-45-40(35)50)26-4-9-38(44-18-26)47-23-32-15-33(24-47)48(32)21-27-14-30(41)5-8-37(27)51/h2-9,14,16,18-20,22,31-33,43,51H,10-13,15,21,23-24H2,1H3
InChIKeyDECKPFUVBWFDKK-UHFFFAOYSA-N
MW743.87 g/mol
LogP5.61
Rot. Bonds8

About 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614690) has the molecular formula C40H38FN9O3S and a molecular weight of 743.87 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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614690
Molecular FormulaC40H38FN9O3S
Molecular Weight743.87 g/mol
Exact Mass743.28
IUPAC Name4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C4CCNCC4)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)cc1
InChIInChI=1S/C40H38FN9O3S/c1-25-2-6-34(7-3-25)54(52,53)50-36(29-20-46-49(22-29)31-10-12-43-13-11-31)16-35-39(28(17-42)19-45-40(35)50)26-4-9-38(44-18-26)47-23-32-15-33(24-47)48(32)21-27-14-30(41)5-8-37(27)51/h2-9,14,16,18-20,22,31-33,43,51H,10-13,15,21,23-24H2,1H3
InChIKeyDECKPFUVBWFDKK-UHFFFAOYSA-N
XLogP5.61
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

3-[4-amino-1-[[5-methyl-4-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344769
3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 144683786
2-[1-(Cyanomethyl)pyrazol-4-yl]-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614693
2-[1-(1-acetylazetidin-3-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 171614694
4-[5-[6-[(3,5-difluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614696
2-[1-(difluoromethyl)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 171614705
4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614706
2-Cyclopropyl-4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614710
4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-[3-(methylamino)propyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614712
4-[6-[6-[(5-Fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614714
4-[6-[2-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614715
4-[6-[6-[(5-Fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614718

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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614690) is 4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C4CCNCC4)c3)cc3c(-c4ccc(N5CC6CC(C5)N6Cc5cc(F)ccc5O)nc4)c(C#N)cnc32)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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is DECKPFUVBWFDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38FN9O3S/c1-25-2-6-34(7-3-25)54(52,53)50-36(29-20-46-49(22-29)31-10-12-43-13-11-31)16-35-39(28(17-42)19-45-40(35)50)26-4-9-38(44-18-26)47-23-32-15-33(24-47)48(32)21-27-14-30(41)5-8-37(27)51/h2-9,14,16,18-20,22,31-33,43,51H,10-13,15,21,23-24H2,1H3.
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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 743.87 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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]-1-(4-methylphenyl)sulfonyl-2-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).