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

C26H25F2N5O2S — CID 121369169

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

tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 121369169) has the molecular formula C26H25F2N5O2S and a molecular weight of 509.58 g/mol. Its IUPAC name is tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate
• PubChem CID: 121369169
• Molecular Formula: C26H25F2N5O2S
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.17
• IUPAC Name: tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate
• SMILES: Cc1sc(-c2cncnc2)nc1N1CCc2c(cc(-c3c(F)cccc3F)n2C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H25F2N5O2S/c1-15-23(31-24(36-15)17-11-29-14-30-12-17)32-9-8-20-16(13-32)10-21(22-18(27)6-5-7-19(22)28)33(20)25(34)35-26(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3
• InChIKey: KCOXXJMCGFQNIP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 73.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 121369169) is tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate is Cc1sc(-c2cncnc2)nc1N1CCc2c(cc(-c3c(F)cccc3F)n2C(=O)OC(C)(C)C)C1.

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

The InChIKey is KCOXXJMCGFQNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2S/c1-15-23(31-24(36-15)17-11-29-14-30-12-17)32-9-8-20-16(13-32)10-21(22-18(27)6-5-7-19(22)28)33(20)25(34)35-26(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3.

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

tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-difluorophenyl)-5-(5-methyl-2-pyrimidin-5-yl-1,3-thiazol-4-yl)-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 121369169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).