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

C26H22FN7O2S — CID 171847831

IUPACmethyl (3S)-3-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](n2ncc(-c3cc(Sc4ccc(F)cc4C#N)c4c(C#N)cnn4c3)c2C)C1
InChIInChI=1S/C26H22FN7O2S/c1-16-22(13-31-34(16)21-4-3-7-32(15-21)26(35)36-2)18-9-24(25-19(11-29)12-30-33(25)14-18)37-23-6-5-20(27)8-17(23)10-28/h5-6,8-9,12-14,21H,3-4,7,15H2,1-2H3/t21-/m0/s1
InChIKeyUMSSUBPCPXNXQB-NRFANRHFSA-N
MW515.57 g/mol
LogP4.94
Rot. Bonds4

About 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

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 (PubChem CID 171847831) has the molecular formula C26H22FN7O2S and a molecular weight of 515.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171847831
Molecular FormulaC26H22FN7O2S
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC Namemethyl (3S)-3-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](n2ncc(-c3cc(Sc4ccc(F)cc4C#N)c4c(C#N)cnn4c3)c2C)C1
InChIInChI=1S/C26H22FN7O2S/c1-16-22(13-31-34(16)21-4-3-7-32(15-21)26(35)36-2)18-9-24(25-19(11-29)12-30-33(25)14-18)37-23-6-5-20(27)8-17(23)10-28/h5-6,8-9,12-14,21H,3-4,7,15H2,1-2H3/t21-/m0/s1
InChIKeyUMSSUBPCPXNXQB-NRFANRHFSA-N
XLogP4.94
TPSA112.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[5-methyl-1-[(3S)-1-pyridin-2-ylpiperidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847296
6-[1-(1-acetylpiperidin-3-yl)-5-methylpyrazol-4-yl]-4-[(3-fluoro-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848582
6-[1-[(3S)-1-acetylpiperidin-3-yl]-5-methylpyrazol-4-yl]-4-[(3,5-difluoro-6-methyl-2-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171847974
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
tert-butyl (3S)-3-[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 171847898
[4-[4-[3-cyano-4-(2-cyano-4-fluorophenyl)sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]cyclohexyl] nitro hydrogen phosphate;niobium
CID 171848410
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
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
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-(4-chloro-2-cyanophenyl)sulfanyl-6-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171848267
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CCC[C@H](n2ncc(-c3cc(Sc4ccc(F)cc4C#N)c4c(C#N)cnn4c3)c2C)C1.
What is the InChIKey of 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?
The InChIKey is UMSSUBPCPXNXQB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22FN7O2S/c1-16-22(13-31-34(16)21-4-3-7-32(15-21)26(35)36-2)18-9-24(25-19(11-29)12-30-33(25)14-18)37-23-6-5-20(27)8-17(23)10-28/h5-6,8-9,12-14,21H,3-4,7,15H2,1-2H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.57 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171847831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).