tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate

C24H32F2N4O3S — CID 144979208

About tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate

tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate (PubChem CID 144979208) has the molecular formula C24H32F2N4O3S and a molecular weight of 494.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
• PubChem CID: 144979208
• Molecular Formula: C24H32F2N4O3S
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.22
• IUPAC Name: tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate
• SMILES: CCn1c(SC)nc2c1CN(C1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2
• InChI: InChI=1S/C24H32F2N4O3S/c1-6-30-20-12-29(11-19(20)27-22(30)34-5)15-10-18(28-23(31)33-24(2,3)4)21(32-13-15)16-9-14(25)7-8-17(16)26/h7-9,15,18,21H,6,10-13H2,1-5H3,(H,28,31)/t15?,18?,21-/m1/s1
• InChIKey: XYJHLQNQDMYOSE-ZYKWQNGHSA-N
• XLogP: 4.64
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate (CID 144979208) is tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate is CCn1c(SC)nc2c1CN(C1CO[C@H](c3cc(F)ccc3F)C(NC(=O)OC(C)(C)C)C1)C2.

What is the InChIKey of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

The InChIKey is XYJHLQNQDMYOSE-ZYKWQNGHSA-N. The full InChI is InChI=1S/C24H32F2N4O3S/c1-6-30-20-12-29(11-19(20)27-22(30)34-5)15-10-18(28-23(31)33-24(2,3)4)21(32-13-15)16-9-14(25)7-8-17(16)26/h7-9,15,18,21H,6,10-13H2,1-5H3,(H,28,31)/t15?,18?,21-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate?

tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate has a molecular weight of 494.61 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-(2,5-difluorophenyl)-5-(3-ethyl-2-methylsulfanyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl)oxan-3-yl]carbamate is sourced from PubChem (CID 144979208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).