methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C46H49F3N6O5 — CID 159097345

About methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 159097345) has the molecular formula C46H49F3N6O5 and a molecular weight of 822.93 g/mol. Its IUPAC name is methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 159097345
• Molecular Formula: C46H49F3N6O5
• Molecular Weight: 822.93 g/mol
• Exact Mass: 822.37
• IUPAC Name: methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C(F)(F)F)C4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C46H49F3N6O5/c1-26(59-2)35(22-39(56)60-3)45(58)55-19-5-7-38(55)43-52-25-37(54-43)30-14-12-28(13-15-30)27-8-10-29(11-9-27)34-21-36(51-24-34)40-31-16-17-32(20-31)41(40)44(57)53-23-33-6-4-18-50-42(33)46(47,48)49/h4,6,8-15,18,24-26,31-32,35,38,40-41H,5,7,16-17,19-23H2,1-3H3,(H,52,54)(H,53,57)/t26-,31?,32?,35+,38+,40+,41-/m1/s1
• InChIKey: UCEAXYWIZRIGNE-JANJFXPQSA-N
• XLogP: 8.20
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.93
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 159097345) is methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5C(F)(F)F)C4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is UCEAXYWIZRIGNE-JANJFXPQSA-N. The full InChI is InChI=1S/C46H49F3N6O5/c1-26(59-2)35(22-39(56)60-3)45(58)55-19-5-7-38(55)43-52-25-37(54-43)30-14-12-28(13-15-30)27-8-10-29(11-9-27)34-21-36(51-24-34)40-31-16-17-32(20-31)41(40)44(57)53-23-33-6-4-18-50-42(33)46(47,48)49/h4,6,8-15,18,24-26,31-32,35,38,40-41H,5,7,16-17,19-23H2,1-3H3,(H,52,54)(H,53,57)/t26-,31?,32?,35+,38+,40+,41-/m1/s1.

What are the key properties of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 822.93 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[2-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 159097345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).