tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid

C23H27F4N5O4 — CID 174789095

About tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid

tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid (PubChem CID 174789095) has the molecular formula C23H27F4N5O4 and a molecular weight of 513.49 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid
• PubChem CID: 174789095
• Molecular Formula: C23H27F4N5O4
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.20
• IUPAC Name: tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2Cc3nc(C(N)=O)n(C(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C23H27F4N5O4/c1-23(2,3)32(22(34)35)16-7-12(10-36-18(16)13-6-11(24)4-5-14(13)25)30-8-15-17(9-30)31(21(26)27)20(29-15)19(28)33/h4-6,12,16,18,21H,7-10H2,1-3H3,(H2,28,33)(H,34,35)/t12-,16+,18-/m1/s1
• InChIKey: PDQLWTSSHKHYEZ-PZPSRYQVSA-N
• XLogP: 3.65
• TPSA: 113.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid (CID 174789095) is tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1C[C@@H](N2Cc3nc(C(N)=O)n(C(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F.

What is the InChIKey of tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid?

The InChIKey is PDQLWTSSHKHYEZ-PZPSRYQVSA-N. The full InChI is InChI=1S/C23H27F4N5O4/c1-23(2,3)32(22(34)35)16-7-12(10-36-18(16)13-6-11(24)4-5-14(13)25)30-8-15-17(9-30)31(21(26)27)20(29-15)19(28)33/h4-6,12,16,18,21H,7-10H2,1-3H3,(H2,28,33)(H,34,35)/t12-,16+,18-/m1/s1.

What are the key properties of tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid?

tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid has a molecular weight of 513.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R,3S,5R)-5-[2-carbamoyl-3-(difluoromethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-yl]carbamic acid is sourced from PubChem (CID 174789095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).