(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide

C45H43F5N6O7S — CID 53339698

About (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (PubChem CID 53339698) has the molecular formula C45H43F5N6O7S and a molecular weight of 906.93 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
• PubChem CID: 53339698
• Molecular Formula: C45H43F5N6O7S
• Molecular Weight: 906.93 g/mol
• Exact Mass: 906.28
• IUPAC Name: (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Nc1ccc(F)c(F)c1)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H43F5N6O7S/c1-2-26-22-44(26,43(59)55-64(60,61)30-17-18-30)54-40(57)34-21-29(23-56(34)42(58)36(24-8-4-3-5-9-24)51-28-16-19-32(46)33(47)20-28)62-41-38-37(31-10-6-7-11-35(31)63-38)52-39(53-41)25-12-14-27(15-13-25)45(48,49)50/h2,6-7,10-16,19-20,24,26,29-30,34,36,51H,1,3-5,8-9,17-18,21-23H2,(H,54,57)(H,55,59)/t26-,29-,34+,36+,44-/m1/s1
• InChIKey: HNBFOVPJZLFPOG-YAQPTLQESA-N
• XLogP: 7.42
• TPSA: 172.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.93
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide (CID 53339698) is (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Nc1ccc(F)c(F)c1)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

The InChIKey is HNBFOVPJZLFPOG-YAQPTLQESA-N. The full InChI is InChI=1S/C45H43F5N6O7S/c1-2-26-22-44(26,43(59)55-64(60,61)30-17-18-30)54-40(57)34-21-29(23-56(34)42(58)36(24-8-4-3-5-9-24)51-28-16-19-32(46)33(47)20-28)62-41-38-37(31-10-6-7-11-35(31)63-38)52-39(53-41)25-12-14-27(15-13-25)45(48,49)50/h2,6-7,10-16,19-20,24,26,29-30,34,36,51H,1,3-5,8-9,17-18,21-23H2,(H,54,57)(H,55,59)/t26-,29-,34+,36+,44-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide has a molecular weight of 906.93 g/mol, XLogP of 7.42, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-cyclohexyl-2-(3,4-difluoroanilino)acetyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53339698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).