[(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

C58H67ClFN11O8S — CID 169000560

About [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

[(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (PubChem CID 169000560) has the molecular formula C58H67ClFN11O8S and a molecular weight of 1132.76 g/mol. Its IUPAC name is [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• PubChem CID: 169000560
• Molecular Formula: C58H67ClFN11O8S
• Molecular Weight: 1132.76 g/mol
• Exact Mass: 1131.46
• IUPAC Name: [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](c2cc(OC3CN(C(=O)OCC4CC[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/C58H67ClFN11O8S/c1-30(2)48(56(74)71-18-6-7-45(71)55(73)63-31(3)33-8-12-35(13-9-33)53-32(4)62-29-80-53)46-21-47(67-79-46)78-41-25-70(26-41)58(75)77-28-39-17-16-38(68(39)5)27-76-57-65-52-43(54(66-57)69-23-36-14-15-37(24-69)64-36)22-61-51(50(52)60)42-19-40(72)20-44(59)49(42)34-10-11-34/h8-9,12-13,19-22,29-31,34,36-39,41,45,48,64,72H,6-7,10-11,14-18,23-28H2,1-5H3,(H,63,73)/t31-,36?,37?,38-,39?,45-,48-/m0/s1
• InChIKey: ZTAJZYNGWALOFS-WEDXRFOWSA-N
• XLogP: 8.78
• TPSA: 213.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.76
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The IUPAC name of [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (CID 169000560) is [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

What is the SMILES notation for [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The canonical SMILES for [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](c2cc(OC3CN(C(=O)OCC4CC[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 [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The InChIKey is ZTAJZYNGWALOFS-WEDXRFOWSA-N. The full InChI is InChI=1S/C58H67ClFN11O8S/c1-30(2)48(56(74)71-18-6-7-45(71)55(73)63-31(3)33-8-12-35(13-9-33)53-32(4)62-29-80-53)46-21-47(67-79-46)78-41-25-70(26-41)58(75)77-28-39-17-16-38(68(39)5)27-76-57-65-52-43(54(66-57)69-23-36-14-15-37(24-69)64-36)22-61-51(50(52)60)42-19-40(72)20-44(59)49(42)34-10-11-34/h8-9,12-13,19-22,29-31,34,36-39,41,45,48,64,72H,6-7,10-11,14-18,23-28H2,1-5H3,(H,63,73)/t31-,36?,37?,38-,39?,45-,48-/m0/s1.

What are the key properties of [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

[(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate has a molecular weight of 1132.76 g/mol, XLogP of 8.78, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(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)-3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 169000560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).