(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H66FN13O6S2 — CID 177320880

About (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 177320880) has the molecular formula C59H66FN13O6S2 and a molecular weight of 1136.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177320880
• Molecular Formula: C59H66FN13O6S2
• Molecular Weight: 1136.39 g/mol
• Exact Mass: 1135.47
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CCN(CC4(COc5cc(Oc6cncc(F)c6)nc(-c6noc7c6CCC[C@@]76CCCc7sc(N)c(C#N)c76)n5)CC4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H66FN13O6S2/c1-33(35-10-12-37(13-11-35)50-34(2)64-32-80-50)65-55(75)44-23-39(74)28-72(44)56(76)51(57(3,4)5)73-29-43(68-70-73)36-14-20-71(21-15-36)30-58(18-19-58)31-77-46-24-47(78-40-22-38(60)26-63-27-40)67-54(66-46)49-41-8-6-16-59(52(41)79-69-49)17-7-9-45-48(59)42(25-61)53(62)81-45/h10-13,22,24,26-27,29,32-33,36,39,44,51,74H,6-9,14-21,23,28,30-31,62H2,1-5H3,(H,65,75)/t33-,39+,44-,51+,59-/m0/s1
• InChIKey: NXQCNUHBTNPMIL-YOWNHRFUSA-N
• XLogP: 9.42
• TPSA: 249.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.39
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 177320880) is (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CCN(CC4(COc5cc(Oc6cncc(F)c6)nc(-c6noc7c6CCC[C@@]76CCCc7sc(N)c(C#N)c76)n5)CC4)CC3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is NXQCNUHBTNPMIL-YOWNHRFUSA-N. The full InChI is InChI=1S/C59H66FN13O6S2/c1-33(35-10-12-37(13-11-35)50-34(2)64-32-80-50)65-55(75)44-23-39(74)28-72(44)56(76)51(57(3,4)5)73-29-43(68-70-73)36-14-20-71(21-15-36)30-58(18-19-58)31-77-46-24-47(78-40-22-38(60)26-63-27-40)67-54(66-46)49-41-8-6-16-59(52(41)79-69-49)17-7-9-45-48(59)42(25-61)53(62)81-45/h10-13,22,24,26-27,29,32-33,36,39,44,51,74H,6-9,14-21,23,28,30-31,62H2,1-5H3,(H,65,75)/t33-,39+,44-,51+,59-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1136.39 g/mol, XLogP of 9.42, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[1-[[1-[[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(5-fluoro-3-pyridinyl)oxy]pyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177320880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).