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

C27H24F2N4O3S — CID 121369152

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

tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 121369152) has the molecular formula C27H24F2N4O3S and a molecular weight of 522.58 g/mol. Its IUPAC name is tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
• PubChem CID: 121369152
• Molecular Formula: C27H24F2N4O3S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
• SMILES: Cc1sc(-c2cccnc2)nc1N1CCc2c(cc(-c3c(F)cccc3F)n2C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C27H24F2N4O3S/c1-15-23(31-24(37-15)16-7-6-11-30-14-16)32-12-10-20-17(25(32)34)13-21(22-18(28)8-5-9-19(22)29)33(20)26(35)36-27(2,3)4/h5-9,11,13-14H,10,12H2,1-4H3
• InChIKey: HWLAXCAKHNWDMS-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	6.25
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)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate (CID 121369152) is tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate is Cc1sc(-c2cccnc2)nc1N1CCc2c(cc(-c3c(F)cccc3F)n2C(=O)OC(C)(C)C)C1=O.

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

The InChIKey is HWLAXCAKHNWDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3S/c1-15-23(31-24(37-15)16-7-6-11-30-14-16)32-12-10-20-17(25(32)34)13-21(22-18(28)8-5-9-19(22)29)33(20)26(35)36-27(2,3)4/h5-9,11,13-14H,10,12H2,1-4H3.

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

tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 6.25, 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)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 121369152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).