(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C65H72ClF2N9O8 — CID 170699739

About (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170699739) has the molecular formula C65H72ClF2N9O8 and a molecular weight of 1180.79 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170699739
• Molecular Formula: C65H72ClF2N9O8
• Molecular Weight: 1180.79 g/mol
• Exact Mass: 1179.52
• IUPAC Name: (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CCC(OCC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](CO)c8ccc(-c9ccccc9Cl)cc8)C(C)(C)C)CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C65H72ClF2N9O8/c1-5-45-50(67)17-14-39-24-42(79)25-47(54(39)45)56-55(68)57-48(27-69-56)59(76-28-40-15-16-41(29-76)70-40)74-62(73-57)85-36-65(22-23-65)35-75-33-64(34-75)20-18-44(19-21-64)84-32-53(81)72-58(63(2,3)4)61(83)77-30-43(80)26-52(77)60(82)71-51(31-78)38-12-10-37(11-13-38)46-8-6-7-9-49(46)66/h1,6-14,17,24-25,27,40-41,43-44,51-52,58,70,78-80H,15-16,18-23,26,28-36H2,2-4H3,(H,71,82)(H,72,81)/t40?,41?,43-,51+,52+,58-/m1/s1
• InChIKey: ZYBVIPCSTXMINT-VQEKFZAGSA-N
• XLogP: 7.83
• TPSA: 214.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1180.79
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170699739) is (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CCC(OCC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](CO)c8ccc(-c9ccccc9Cl)cc8)C(C)(C)C)CC7)C6)CC5)nc4c3F)c12.

What is the InChIKey of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ZYBVIPCSTXMINT-VQEKFZAGSA-N. The full InChI is InChI=1S/C65H72ClF2N9O8/c1-5-45-50(67)17-14-39-24-42(79)25-47(54(39)45)56-55(68)57-48(27-69-56)59(76-28-40-15-16-41(29-76)70-40)74-62(73-57)85-36-65(22-23-65)35-75-33-64(34-75)20-18-44(19-21-64)84-32-53(81)72-58(63(2,3)4)61(83)77-30-43(80)26-52(77)60(82)71-51(31-78)38-12-10-37(11-13-38)46-8-6-7-9-49(46)66/h1,6-14,17,24-25,27,40-41,43-44,51-52,58,70,78-80H,15-16,18-23,26,28-36H2,2-4H3,(H,71,82)(H,72,81)/t40?,41?,43-,51+,52+,58-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1180.79 g/mol, XLogP of 7.83, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[2-[[1-[[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]cyclopropyl]methyl]-2-azaspiro[3.5]nonan-7-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170699739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).