(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C67H80ClF2N9O8 — CID 170699833

About (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-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-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170699833) has the molecular formula C67H80ClF2N9O8 and a molecular weight of 1212.88 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-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-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170699833
• Molecular Formula: C67H80ClF2N9O8
• Molecular Weight: 1212.88 g/mol
• Exact Mass: 1211.58
• IUPAC Name: (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(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)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C67H80ClF2N9O8/c1-5-47-52(69)17-14-41-28-44(81)29-49(56(41)47)58-57(70)59-50(31-71-58)61(78-32-42-15-16-43(33-78)72-42)76-64(75-59)87-38-67(22-23-67)37-77-26-24-66(25-27-77)20-18-46(19-21-66)86-36-55(83)74-60(65(2,3)4)63(85)79-34-45(82)30-54(79)62(84)73-53(35-80)40-12-10-39(11-13-40)48-8-6-7-9-51(48)68/h6-14,17,28-29,31,42-43,45-46,53-54,60,72,80-82H,5,15-16,18-27,30,32-38H2,1-4H3,(H,73,84)(H,74,83)/t42?,43?,45-,53+,54+,60-/m1/s1
• InChIKey: NPSFSXJNIYDNIA-FELJDNIFSA-N
• XLogP: 9.20
• TPSA: 214.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1212.88
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-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-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170699833) is (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-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-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-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-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(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)CC6)CC5)nc4c3F)c12.

What is the InChIKey of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NPSFSXJNIYDNIA-FELJDNIFSA-N. The full InChI is InChI=1S/C67H80ClF2N9O8/c1-5-47-52(69)17-14-41-28-44(81)29-49(56(41)47)58-57(70)59-50(31-71-58)61(78-32-42-15-16-43(33-78)72-42)76-64(75-59)87-38-67(22-23-67)37-77-26-24-66(25-27-77)20-18-46(19-21-66)86-36-55(83)74-60(65(2,3)4)63(85)79-34-45(82)30-54(79)62(84)73-53(35-80)40-12-10-39(11-13-40)48-8-6-7-9-51(48)68/h6-14,17,28-29,31,42-43,45-46,53-54,60,72,80-82H,5,15-16,18-27,30,32-38H2,1-4H3,(H,73,84)(H,74,83)/t42?,43?,45-,53+,54+,60-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[[2-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-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-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1212.88 g/mol, XLogP of 9.20, 18 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-[[3-[[1-[[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]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170699833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).