(2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H82F2N10O5 — CID 170276623

About (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170276623) has the molecular formula C64H82F2N10O5 and a molecular weight of 1109.42 g/mol. Its IUPAC name is (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170276623
• Molecular Formula: C64H82F2N10O5
• Molecular Weight: 1109.42 g/mol
• Exact Mass: 1108.64
• IUPAC Name: (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCCCCCC(=O)NC(C(=O)N6CCC[C@H]6C(=O)NCc6ccc(C7=C(C)N=CC7)cc6)C(C)(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C64H82F2N10O5/c1-6-48-52(65)25-22-43-34-46(77)35-50(55(43)48)57-56(66)58-51(37-68-57)60(75-38-44-23-24-45(39-75)70-44)73-63(72-58)81-47-27-32-74(33-28-47)30-14-12-10-8-7-9-11-13-17-54(78)71-59(64(3,4)5)62(80)76-31-15-16-53(76)61(79)69-36-41-18-20-42(21-19-41)49-26-29-67-40(49)2/h18-22,25,29,34-35,37,44-45,47,53,59,70,77H,6-17,23-24,26-28,30-33,36,38-39H2,1-5H3,(H,69,79)(H,71,78)/t44?,45?,53-,59?/m0/s1
• InChIKey: AYRNGVTXWBUEGW-JEDPKCTCSA-N
• XLogP: 10.73
• TPSA: 177.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.42
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170276623) is (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCCCCCC(=O)NC(C(=O)N6CCC[C@H]6C(=O)NCc6ccc(C7=C(C)N=CC7)cc6)C(C)(C)C)CC5)nc4c3F)c12.

What is the InChIKey of (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AYRNGVTXWBUEGW-JEDPKCTCSA-N. The full InChI is InChI=1S/C64H82F2N10O5/c1-6-48-52(65)25-22-43-34-46(77)35-50(55(43)48)57-56(66)58-51(37-68-57)60(75-38-44-23-24-45(39-75)70-44)73-63(72-58)81-47-27-32-74(33-28-47)30-14-12-10-8-7-9-11-13-17-54(78)71-59(64(3,4)5)62(80)76-31-15-16-53(76)61(79)69-36-41-18-20-42(21-19-41)49-26-29-67-40(49)2/h18-22,25,29,34-35,37,44-45,47,53,59,70,77H,6-17,23-24,26-28,30-33,36,38-39H2,1-5H3,(H,69,79)(H,71,78)/t44?,45?,53-,59?/m0/s1.

What are the key properties of (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1109.42 g/mol, XLogP of 10.73, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[11-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]undecanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(5-methyl-3H-pyrrol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170276623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).