tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C29H30Cl2N6O2S — CID 171848389

About tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171848389) has the molecular formula C29H30Cl2N6O2S and a molecular weight of 597.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 171848389
• Molecular Formula: C29H30Cl2N6O2S
• Molecular Weight: 597.57 g/mol
• Exact Mass: 596.15
• IUPAC Name: tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C[C@@H](Sc1cc(-c2cnn([C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)cn2ncc(C#N)c12)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H30Cl2N6O2S/c1-18(26-23(30)8-5-9-24(26)31)40-25-11-19(15-37-27(25)20(12-32)13-34-37)21-14-33-36(16-21)22-7-6-10-35(17-22)28(38)39-29(2,3)4/h5,8-9,11,13-16,18,22H,6-7,10,17H2,1-4H3/t18-,22+/m1/s1
• InChIKey: NAGNBWOHBAYEGW-GCJKJVERSA-N
• XLogP: 7.80
• TPSA: 88.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 171848389) is tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](Sc1cc(-c2cnn([C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2)cn2ncc(C#N)c12)c1c(Cl)cccc1Cl.

What is the InChIKey of tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is NAGNBWOHBAYEGW-GCJKJVERSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2S/c1-18(26-23(30)8-5-9-24(26)31)40-25-11-19(15-37-27(25)20(12-32)13-34-37)21-14-33-36(16-21)22-7-6-10-35(17-22)28(38)39-29(2,3)4/h5,8-9,11,13-16,18,22H,6-7,10,17H2,1-4H3/t18-,22+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 597.57 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[3-cyano-4-[(1R)-1-(2,6-dichlorophenyl)ethyl]sulfanylpyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171848389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).