tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C30H28F3N5O2S — CID 166491194

About tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 166491194) has the molecular formula C30H28F3N5O2S and a molecular weight of 579.65 g/mol. Its IUPAC name is tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 166491194
• Molecular Formula: C30H28F3N5O2S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.19
• IUPAC Name: tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2sc(C#N)cc2[C@H](c2ccccc2-c2cn(CCc3ccncc3)nc2C(F)(F)F)C1
• InChI: InChI=1S/C30H28F3N5O2S/c1-29(2,3)40-28(39)37-16-24(23-14-20(15-34)41-26(23)18-37)21-6-4-5-7-22(21)25-17-38(36-27(25)30(31,32)33)13-10-19-8-11-35-12-9-19/h4-9,11-12,14,17,24H,10,13,16,18H2,1-3H3/t24-/m0/s1
• InChIKey: PCTBVXYVFYXJLJ-DEOSSOPVSA-N
• XLogP: 7.02
• TPSA: 84.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 166491194) is tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2sc(C#N)cc2[C@H](c2ccccc2-c2cn(CCc3ccncc3)nc2C(F)(F)F)C1.

What is the InChIKey of tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is PCTBVXYVFYXJLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28F3N5O2S/c1-29(2,3)40-28(39)37-16-24(23-14-20(15-34)41-26(23)18-37)21-6-4-5-7-22(21)25-17-38(36-27(25)30(31,32)33)13-10-19-8-11-35-12-9-19/h4-9,11-12,14,17,24H,10,13,16,18H2,1-3H3/t24-/m0/s1.

What are the key properties of tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 579.65 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2-cyano-4-[2-[1-(2-pyridin-4-ylethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 166491194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).