4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C22H21BrN6 — CID 135970893

IUPAC4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCN1C[C@H]2CC[C@@H]1[C@H](C1=C(C#N)C(c3cccc(C#N)c3Br)c3cn[nH]c3N1)C2
InChIInChI=1S/C22H21BrN6/c1-29-11-12-5-6-18(29)15(7-12)21-16(9-25)19(17-10-26-28-22(17)27-21)14-4-2-3-13(8-24)20(14)23/h2-4,10,12,15,18-19H,5-7,11H2,1H3,(H2,26,27,28)/t12-,15+,18+,19?/m0/s1
InChIKeyTWFDNYMNRYVUGH-WZIZZZRISA-N
MW449.36 g/mol
LogP4.11
Rot. Bonds2

About 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135970893) has the molecular formula C22H21BrN6 and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135970893
Molecular FormulaC22H21BrN6
Molecular Weight449.36 g/mol
Exact Mass448.10
IUPAC Name4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCN1C[C@H]2CC[C@@H]1[C@H](C1=C(C#N)C(c3cccc(C#N)c3Br)c3cn[nH]c3N1)C2
InChIInChI=1S/C22H21BrN6/c1-29-11-12-5-6-18(29)15(7-12)21-16(9-25)19(17-10-26-28-22(17)27-21)14-4-2-3-13(8-24)20(14)23/h2-4,10,12,15,18-19H,5-7,11H2,1H3,(H2,26,27,28)/t12-,15+,18+,19?/m0/s1
InChIKeyTWFDNYMNRYVUGH-WZIZZZRISA-N
XLogP4.11
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

4-(2-bromo-3-cyanophenyl)-6-cyclobutyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584034
2-bromo-3-(6-cyclopentyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 135617519
4-(2-bromo-3-cyanophenyl)-6-(1,2,3,4-tetrahydropyridin-5-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583853
4-(2-bromo-3-cyanophenyl)-6-(1,2,3,6-tetrahydropyridin-5-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583996
4-(2-chlorophenyl)-6-(1-methylpiperidin-4-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584162
tert-butyl N-[[4-(2-bromo-3-cyanophenyl)-5-cyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]methyl]-N-methylcarbamate
CID 135584108
4-(2-bromophenyl)-6-ethyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583990
4-(2,3-dihydro-1H-inden-4-yl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;hydrochloride
CID 135583983
4-(2-nitrophenyl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583777
2-bromo-3-(6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
CID 141073489
4-(2,1,3-benzothiadiazol-4-yl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583824
4-(2,6-difluorophenyl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584064

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135970893) is 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is CN1C[C@H]2CC[C@@H]1[C@H](C1=C(C#N)C(c3cccc(C#N)c3Br)c3cn[nH]c3N1)C2.
What is the InChIKey of 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is TWFDNYMNRYVUGH-WZIZZZRISA-N. The full InChI is InChI=1S/C22H21BrN6/c1-29-11-12-5-6-18(29)15(7-12)21-16(9-25)19(17-10-26-28-22(17)27-21)14-4-2-3-13(8-24)20(14)23/h2-4,10,12,15,18-19H,5-7,11H2,1H3,(H2,26,27,28)/t12-,15+,18+,19?/m0/s1.
What are the key properties of 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 449.36 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-cyanophenyl)-6-[(1R,4S,6R)-2-methyl-2-azabicyclo[2.2.2]octan-6-yl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135970893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).