tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C26H26ClN7O2S — CID 171848340

About tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171848340) has the molecular formula C26H26ClN7O2S and a molecular weight of 536.06 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 171848340
• Molecular Formula: C26H26ClN7O2S
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.16
• IUPAC Name: tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](n2cc(-c3cc(Sc4ncccc4Cl)c4c(C#N)cnn4c3)cn2)C1
• InChI: InChI=1S/C26H26ClN7O2S/c1-26(2,3)36-25(35)32-9-5-6-20(16-32)33-15-19(13-30-33)17-10-22(37-24-21(27)7-4-8-29-24)23-18(11-28)12-31-34(23)14-17/h4,7-8,10,12-15,20H,5-6,9,16H2,1-3H3/t20-/m0/s1
• InChIKey: SUCDGKMVTNRDEK-FQEVSTJZSA-N
• XLogP: 5.84
• TPSA: 101.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 171848340) is tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](n2cc(-c3cc(Sc4ncccc4Cl)c4c(C#N)cnn4c3)cn2)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is SUCDGKMVTNRDEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClN7O2S/c1-26(2,3)36-25(35)32-9-5-6-20(16-32)33-15-19(13-30-33)17-10-22(37-24-21(27)7-4-8-29-24)23-18(11-28)12-31-34(23)14-17/h4,7-8,10,12-15,20H,5-6,9,16H2,1-3H3/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 536.06 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-cyanopyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171848340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).