[(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

C58H67ClFN11O9S — CID 171817214

About [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

[(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (PubChem CID 171817214) has the molecular formula C58H67ClFN11O9S and a molecular weight of 1148.76 g/mol. Its IUPAC name is [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• PubChem CID: 171817214
• Molecular Formula: C58H67ClFN11O9S
• Molecular Weight: 1148.76 g/mol
• Exact Mass: 1147.45
• IUPAC Name: [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OC3CN(C(=O)OC[C@@H]4CC[C@@H](COc5nc(N6CC7CCC(C6)N7)c6cnc(-c7cc(O)cc(Cl)c7C7CC7)c(F)c6n5)N4C)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C58H67ClFN11O9S/c1-29(2)48(56(75)71-23-40(73)18-45(71)55(74)63-30(3)32-6-10-34(11-7-32)53-31(4)62-28-81-53)46-19-47(67-80-46)79-41-24-70(25-41)58(76)78-27-38-15-14-37(68(38)5)26-77-57-65-52-43(54(66-57)69-21-35-12-13-36(22-69)64-35)20-61-51(50(52)60)42-16-39(72)17-44(59)49(42)33-8-9-33/h6-7,10-11,16-17,19-20,28-30,33,35-38,40-41,45,48,64,72-73H,8-9,12-15,18,21-27H2,1-5H3,(H,63,74)/t30-,35?,36?,37-,38-,40+,45-,48-/m0/s1
• InChIKey: YDDKQTPZASUROX-SUUKHNPNSA-N
• XLogP: 7.75
• TPSA: 233.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.76
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The IUPAC name of [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (CID 171817214) is [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

What is the SMILES notation for [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The canonical SMILES for [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OC3CN(C(=O)OC[C@@H]4CC[C@@H](COc5nc(N6CC7CCC(C6)N7)c6cnc(-c7cc(O)cc(Cl)c7C7CC7)c(F)c6n5)N4C)C3)no2)C(C)C)cc1.

What is the InChIKey of [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The InChIKey is YDDKQTPZASUROX-SUUKHNPNSA-N. The full InChI is InChI=1S/C58H67ClFN11O9S/c1-29(2)48(56(75)71-23-40(73)18-45(71)55(74)63-30(3)32-6-10-34(11-7-32)53-31(4)62-28-81-53)46-19-47(67-80-46)79-41-24-70(25-41)58(76)78-27-38-15-14-37(68(38)5)26-77-57-65-52-43(54(66-57)69-21-35-12-13-36(22-69)64-35)20-61-51(50(52)60)42-16-39(72)17-44(59)49(42)33-8-9-33/h6-7,10-11,16-17,19-20,28-30,33,35-38,40-41,45,48,64,72-73H,8-9,12-15,18,21-27H2,1-5H3,(H,63,74)/t30-,35?,36?,37-,38-,40+,45-,48-/m0/s1.

What are the key properties of [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

[(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate has a molecular weight of 1148.76 g/mol, XLogP of 7.75, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-5-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-2-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 171817214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).