(2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H66F4N10O6 — CID 166535976

About (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535976) has the molecular formula C60H66F4N10O6 and a molecular weight of 1099.24 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535976
• Molecular Formula: C60H66F4N10O6
• Molecular Weight: 1099.24 g/mol
• Exact Mass: 1098.51
• IUPAC Name: (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCCOCCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6c(F)cncc6F)cc5)C(C)(C)C)nc4c3F)c12
• InChI: InChI=1S/C60H66F4N10O6/c1-6-42-45(61)19-16-37-26-41(75)27-43(50(37)42)53-52(64)54-44(28-66-53)56(73-31-38-17-18-39(32-73)68-38)71-59(70-54)80-33-40-10-7-21-72(40)22-9-24-79-25-20-49(76)69-55(60(3,4)5)58(78)74-23-8-11-48(74)57(77)67-34(2)35-12-14-36(15-13-35)51-46(62)29-65-30-47(51)63/h1,12-16,19,26-30,34,38-40,48,55,68,75H,7-11,17-18,20-25,31-33H2,2-5H3,(H,67,77)(H,69,76)/t34-,38?,39?,40-,48-,55+/m0/s1
• InChIKey: LAZLVMKPLDBAFV-NZDLBHGUSA-N
• XLogP: 8.13
• TPSA: 187.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.24
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535976) is (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCCOCCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c6c(F)cncc6F)cc5)C(C)(C)C)nc4c3F)c12.

What is the InChIKey of (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LAZLVMKPLDBAFV-NZDLBHGUSA-N. The full InChI is InChI=1S/C60H66F4N10O6/c1-6-42-45(61)19-16-37-26-41(75)27-43(50(37)42)53-52(64)54-44(28-66-53)56(73-31-38-17-18-39(32-73)68-38)71-59(70-54)80-33-40-10-7-21-72(40)22-9-24-79-25-20-49(76)69-55(60(3,4)5)58(78)74-23-8-11-48(74)57(77)67-34(2)35-12-14-36(15-13-35)51-46(62)29-65-30-47(51)63/h1,12-16,19,26-30,34,38-40,48,55,68,75H,7-11,17-18,20-25,31-33H2,2-5H3,(H,67,77)(H,69,76)/t34-,38?,39?,40-,48-,55+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1099.24 g/mol, XLogP of 8.13, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[3-[3-[(2S)-2-[[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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).