trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C45H46F3N5O7S2 — CID 58359927

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58359927) has the molecular formula C45H46F3N5O7S2 and a molecular weight of 890.02 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58359927
• Molecular Formula: C45H46F3N5O7S2
• Molecular Weight: 890.02 g/mol
• Exact Mass: 889.28
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C)cs1)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H46F3N5O7S2/c1-3-28-21-44(28,43(56)52-62(57,58)31-17-18-31)22-35(54)34-19-30(23-53(34)42(55)33(26-9-5-4-6-10-26)20-37-49-25(2)24-61-37)59-41-39-38(32-11-7-8-12-36(32)60-39)50-40(51-41)27-13-15-29(16-14-27)45(46,47)48/h3,7-8,11-16,24,26,28,30-31,33-34H,1,4-6,9-10,17-23H2,2H3,(H,52,56)/t28-,30-,33+,34+,44-/m1/s1
• InChIKey: QURYFZIAIZTBFQ-BSPPZROFSA-N
• XLogP: 8.37
• TPSA: 161.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.02
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58359927) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C)cs1)C1CCCCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is QURYFZIAIZTBFQ-BSPPZROFSA-N. The full InChI is InChI=1S/C45H46F3N5O7S2/c1-3-28-21-44(28,43(56)52-62(57,58)31-17-18-31)22-35(54)34-19-30(23-53(34)42(55)33(26-9-5-4-6-10-26)20-37-49-25(2)24-61-37)59-41-39-38(32-11-7-8-12-36(32)60-39)50-40(51-41)27-13-15-29(16-14-27)45(46,47)48/h3,7-8,11-16,24,26,28,30-31,33-34H,1,4-6,9-10,17-23H2,2H3,(H,52,56)/t28-,30-,33+,34+,44-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 890.02 g/mol, XLogP of 8.37, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58359927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).