tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid

C26H32F2N6O3 — CID 174789132

About tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid

tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid (PubChem CID 174789132) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid
• PubChem CID: 174789132
• Molecular Formula: C26H32F2N6O3
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.25
• IUPAC Name: tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid
• SMILES: CCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N(C(=O)O)C(C)(C)C)C1)C2
• InChI: InChI=1S/C26H32F2N6O3/c1-5-33-22-13-32(12-20(22)30-24(33)19-8-9-29-31-19)16-11-21(34(25(35)36)26(2,3)4)23(37-14-16)17-10-15(27)6-7-18(17)28/h6-10,16,21,23H,5,11-14H2,1-4H3,(H,29,31)(H,35,36)/t16-,21+,23-/m1/s1
• InChIKey: RCXSIAMIGVZZTI-XORNHQRDSA-N
• XLogP: 4.56
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid (CID 174789132) is tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid is CCn1c(-c2ccn[nH]2)nc2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N(C(=O)O)C(C)(C)C)C1)C2.

What is the InChIKey of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

The InChIKey is RCXSIAMIGVZZTI-XORNHQRDSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-5-33-22-13-32(12-20(22)30-24(33)19-8-9-29-31-19)16-11-21(34(25(35)36)26(2,3)4)23(37-14-16)17-10-15(27)6-7-18(17)28/h6-10,16,21,23H,5,11-14H2,1-4H3,(H,29,31)(H,35,36)/t16-,21+,23-/m1/s1.

What are the key properties of tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid?

tert-butyl-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid has a molecular weight of 514.58 g/mol, XLogP of 4.56, 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)-2-(2,5-difluorophenyl)-5-[3-ethyl-2-(1H-pyrazol-5-yl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 174789132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).