tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate

C27H26F2N4O2S — CID 121369165

About tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 121369165) has the molecular formula C27H26F2N4O2S and a molecular weight of 508.59 g/mol. Its IUPAC name is tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 121369165
• Molecular Formula: C27H26F2N4O2S
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.17
• IUPAC Name: tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: Cc1sc(-c2cccnc2)nc1N1CCc2cc(-c3c(F)cccc3F)n(C(=O)OC(C)(C)C)c2C1
• InChI: InChI=1S/C27H26F2N4O2S/c1-16-24(31-25(36-16)18-7-6-11-30-14-18)32-12-10-17-13-21(23-19(28)8-5-9-20(23)29)33(22(17)15-32)26(34)35-27(2,3)4/h5-9,11,13-14H,10,12,15H2,1-4H3
• InChIKey: SNZDTALCEHGCHZ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 121369165) is tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate is Cc1sc(-c2cccnc2)nc1N1CCc2cc(-c3c(F)cccc3F)n(C(=O)OC(C)(C)C)c2C1.

What is the InChIKey of tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is SNZDTALCEHGCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2S/c1-16-24(31-25(36-16)18-7-6-11-30-14-18)32-12-10-17-13-21(23-19(28)8-5-9-20(23)29)33(22(17)15-32)26(34)35-27(2,3)4/h5-9,11,13-14H,10,12,15H2,1-4H3.

What are the key properties of tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate?

tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-difluorophenyl)-6-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 121369165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).