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

C27H26FN7O2S — CID 171847231

About 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

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 (PubChem CID 171847231) has the molecular formula C27H26FN7O2S and a molecular weight of 531.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171847231
• Molecular Formula: C27H26FN7O2S
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.19
• IUPAC Name: 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
• SMILES: C=NCc1cc(F)ccc1Sc1cc(-c2cnn([C@H]3CCCN(C(=O)OC)C3)c2C)cn2ncc(C#N)c12
• InChI: InChI=1S/C27H26FN7O2S/c1-17-23(14-32-35(17)22-5-4-8-33(16-22)27(36)37-3)19-10-25(26-20(11-29)13-31-34(26)15-19)38-24-7-6-21(28)9-18(24)12-30-2/h6-7,9-10,13-15,22H,2,4-5,8,12,16H2,1,3H3/t22-/m0/s1
• InChIKey: DYIZSANHSAHDIE-QFIPXVFZSA-N
• XLogP: 5.27
• TPSA: 100.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=NCc1cc(F)ccc1Sc1cc(-c2cnn([C@H]3CCCN(C(=O)OC)C3)c2C)cn2ncc(C#N)c12.

What is the InChIKey of 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?

The InChIKey is DYIZSANHSAHDIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26FN7O2S/c1-17-23(14-32-35(17)22-5-4-8-33(16-22)27(36)37-3)19-10-25(26-20(11-29)13-31-34(26)15-19)38-24-7-6-21(28)9-18(24)12-30-2/h6-7,9-10,13-15,22H,2,4-5,8,12,16H2,1,3H3/t22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 531.62 g/mol, XLogP of 5.27, 6 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-[4-fluoro-2-[(methylideneamino)methyl]phenyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171847231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).