(2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H66F2N10O6S — CID 171083864

About (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171083864) has the molecular formula C58H66F2N10O6S and a molecular weight of 1069.29 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171083864
• Molecular Formula: C58H66F2N10O6S
• Molecular Weight: 1069.29 g/mol
• Exact Mass: 1068.49
• IUPAC Name: (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCOCCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C58H66F2N10O6S/c1-6-42-45(59)17-14-37-27-40(71)28-43(48(37)42)50-49(60)51-44(30-61-50)54(69-31-38-15-16-39(32-69)64-38)67-57(66-51)76-41-18-23-68(24-19-41)21-8-25-75-26-20-47(72)65-53(58(3,4)5)56(74)70-22-7-9-46(70)55(73)62-29-35-10-12-36(13-11-35)52-34(2)63-33-77-52/h1,10-14,17,27-28,30,33,38-39,41,46,53,64,71H,7-9,15-16,18-26,29,31-32H2,2-5H3,(H,62,73)(H,65,72)/t38?,39?,46-,53+/m0/s1
• InChIKey: DJBTWQVDWLQNPX-HOWPZNRPSA-N
• XLogP: 7.66
• TPSA: 187.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.29
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171083864) is (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCOCCC(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)nc4c3F)c12.

What is the InChIKey of (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DJBTWQVDWLQNPX-HOWPZNRPSA-N. The full InChI is InChI=1S/C58H66F2N10O6S/c1-6-42-45(59)17-14-37-27-40(71)28-43(48(37)42)50-49(60)51-44(30-61-50)54(69-31-38-15-16-39(32-69)64-38)67-57(66-51)76-41-18-23-68(24-19-41)21-8-25-75-26-20-47(72)65-53(58(3,4)5)56(74)70-22-7-9-46(70)55(73)62-29-35-10-12-36(13-11-35)52-34(2)63-33-77-52/h1,10-14,17,27-28,30,33,38-39,41,46,53,64,71H,7-9,15-16,18-26,29,31-32H2,2-5H3,(H,62,73)(H,65,72)/t38?,39?,46-,53+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1069.29 g/mol, XLogP of 7.66, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[3-[3-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171083864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).