tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

C38H46F2N6O4 — CID 75991858

About tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate

tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 75991858) has the molecular formula C38H46F2N6O4 and a molecular weight of 688.82 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• PubChem CID: 75991858
• Molecular Formula: C38H46F2N6O4
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.35
• IUPAC Name: tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
• SMILES: CC1CCC(c2nc(-c3ccc(-c4ccc(-c5nc(C6CCC(C)N6C(=O)OC(C)(C)C)[nH]c5F)cc4)cc3)c(F)[nH]2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H46F2N6O4/c1-21-9-19-27(45(21)35(47)49-37(3,4)5)33-41-29(31(39)43-33)25-15-11-23(12-16-25)24-13-17-26(18-14-24)30-32(40)44-34(42-30)28-20-10-22(2)46(28)36(48)50-38(6,7)8/h11-18,21-22,27-28H,9-10,19-20H2,1-8H3,(H,41,43)(H,42,44)
• InChIKey: JSNISMNBDOBNRI-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (CID 75991858) is tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(c2nc(-c3ccc(-c4ccc(-c5nc(C6CCC(C)N6C(=O)OC(C)(C)C)[nH]c5F)cc4)cc3)c(F)[nH]2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

The InChIKey is JSNISMNBDOBNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N6O4/c1-21-9-19-27(45(21)35(47)49-37(3,4)5)33-41-29(31(39)43-33)25-15-11-23(12-16-25)24-13-17-26(18-14-24)30-32(40)44-34(42-30)28-20-10-22(2)46(28)36(48)50-38(6,7)8/h11-18,21-22,27-28H,9-10,19-20H2,1-8H3,(H,41,43)(H,42,44).

What are the key properties of tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?

tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 688.82 g/mol, XLogP of 9.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-fluoro-4-[4-[4-[5-fluoro-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 75991858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).