(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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C59H65FN14O6S — CID 177320943

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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177320943) has the molecular formula C59H65FN14O6S and a molecular weight of 1117.33 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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 177320943
• Molecular Formula: C59H65FN14O6S
• Molecular Weight: 1117.33 g/mol
• Exact Mass: 1116.49
• 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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCN(CC3(COc4cc(Oc5cncnc5)nc(-c5noc6c5CCC[C@@]65CCCc6sc(N)c(C#N)c65)n4)CC3)CC2)nn1)C(C)(C)C)c1ccc(-c2ccncc2F)cc1
• InChI: InChI=1S/C59H65FN14O6S/c1-34(35-9-11-36(12-10-35)40-13-20-63-28-43(40)60)66-55(76)45-23-38(75)29-73(45)56(77)51(57(2,3)4)74-30-44(69-71-74)37-14-21-72(22-15-37)31-58(18-19-58)32-78-47-24-48(79-39-26-64-33-65-27-39)68-54(67-47)50-41-7-5-16-59(52(41)80-70-50)17-6-8-46-49(59)42(25-61)53(62)81-46/h9-13,20,24,26-28,30,33-34,37-38,45,51,75H,5-8,14-19,21-23,29,31-32,62H2,1-4H3,(H,66,76)/t34-,38+,45-,51+,59-/m0/s1
• InChIKey: CQNHZBGAUHPXNO-QOFGNJEDSA-N
• XLogP: 8.45
• TPSA: 262.34 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	1117.33
LogP ≤ 5	8.45
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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 177320943) 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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCN(CC3(COc4cc(Oc5cncnc5)nc(-c5noc6c5CCC[C@@]65CCCc6sc(N)c(C#N)c65)n4)CC3)CC2)nn1)C(C)(C)C)c1ccc(-c2ccncc2F)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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is CQNHZBGAUHPXNO-QOFGNJEDSA-N. The full InChI is InChI=1S/C59H65FN14O6S/c1-34(35-9-11-36(12-10-35)40-13-20-63-28-43(40)60)66-55(76)45-23-38(75)29-73(45)56(77)51(57(2,3)4)74-30-44(69-71-74)37-14-21-72(22-15-37)31-58(18-19-58)32-78-47-24-48(79-39-26-64-33-65-27-39)68-54(67-47)50-41-7-5-16-59(52(41)80-70-50)17-6-8-46-49(59)42(25-61)53(62)81-46/h9-13,20,24,26-28,30,33-34,37-38,45,51,75H,5-8,14-19,21-23,29,31-32,62H2,1-4H3,(H,66,76)/t34-,38+,45-,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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1117.33 g/mol, XLogP of 8.45, 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-pyrimidin-5-yloxypyrimidin-4-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3-fluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177320943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).