6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile

C28H28FN7S — CID 175632968

IUPAC6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESC=NCc1cc(F)ccc1Sc1cc(-c2cnn([C@@H]3C[C@H]4CCCC3CN4)c2C)cn2ncc(C#N)c12
InChIInChI=1S/C28H28FN7S/c1-17-24(15-34-36(17)25-10-23-5-3-4-18(25)13-32-23)20-9-27(28-21(11-30)14-33-35(28)16-20)37-26-7-6-22(29)8-19(26)12-31-2/h6-9,14-16,18,23,25,32H,2-5,10,12-13H2,1H3/t18?,23-,25-/m1/s1
InChIKeyPEYFDAVASCDOGN-RWFYWGMNSA-N
MW513.65 g/mol
LogP5.57
Rot. Bonds6

About 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 175632968) has the molecular formula C28H28FN7S and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID175632968
Molecular FormulaC28H28FN7S
Molecular Weight513.65 g/mol
Exact Mass513.21
IUPAC Name6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESC=NCc1cc(F)ccc1Sc1cc(-c2cnn([C@@H]3C[C@H]4CCCC3CN4)c2C)cn2ncc(C#N)c12
InChIInChI=1S/C28H28FN7S/c1-17-24(15-34-36(17)25-10-23-5-3-4-18(25)13-32-23)20-9-27(28-21(11-30)14-33-35(28)16-20)37-26-7-6-22(29)8-19(26)12-31-2/h6-9,14-16,18,23,25,32H,2-5,10,12-13H2,1H3/t18?,23-,25-/m1/s1
InChIKeyPEYFDAVASCDOGN-RWFYWGMNSA-N
XLogP5.57
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Related Compounds

methyl (3S)-3-[4-[3-cyano-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847231
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[1-[(3R)-5,5-dimethylpyrrolidin-3-yl]-5-methylpyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847843
6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methylpyrazol-4-yl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848453
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(4S)-1,2,2-trimethylpiperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847807
4-(2-cyano-4-fluorophenyl)sulfanyl-6-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847296
methyl (3S)-3-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847831
4-[(3,5-difluoro-2-pyridinyl)sulfanyl]-6-[5-methyl-1-[4-(methylamino)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848290
4-(4-chloro-2-cyanophenyl)sulfanyl-6-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848267
4-(2-cyano-4-methylphenyl)sulfanyl-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847257
4-[(3,5-difluoro-2-pyridinyl)sulfanyl]-6-[5-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848106
6-[1-(1-acetylpiperidin-4-yl)-5-methylpyrazol-4-yl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847897
4-(2-cyanophenyl)sulfanyl-6-[5-methyl-1-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848370

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile (CID 175632968) is 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile is C=NCc1cc(F)ccc1Sc1cc(-c2cnn([C@@H]3C[C@H]4CCCC3CN4)c2C)cn2ncc(C#N)c12.
What is the InChIKey of 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is PEYFDAVASCDOGN-RWFYWGMNSA-N. The full InChI is InChI=1S/C28H28FN7S/c1-17-24(15-34-36(17)25-10-23-5-3-4-18(25)13-32-23)20-9-27(28-21(11-30)14-33-35(28)16-20)37-26-7-6-22(29)8-19(26)12-31-2/h6-9,14-16,18,23,25,32H,2-5,10,12-13H2,1H3/t18?,23-,25-/m1/s1.
What are the key properties of 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 513.65 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(5R,8R)-6-azabicyclo[3.2.2]nonan-8-yl]-5-methylpyrazol-4-yl]-4-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 175632968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).