(2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

C59H66ClFN12O6 — CID 167386995

About (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

(2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 167386995) has the molecular formula C59H66ClFN12O6 and a molecular weight of 1093.71 g/mol. Its IUPAC name is (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 167386995
• Molecular Formula: C59H66ClFN12O6
• Molecular Weight: 1093.71 g/mol
• Exact Mass: 1092.49
• IUPAC Name: (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=N[C@](C)(c2ccc(-c3ccccc3F)cc2)ON1)c1onc(OC2CC3(C2)CC(N2CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC2)C3)c1Cl
• InChI: InChI=1S/C59H66ClFN12O6/c1-33(2)50(56(76)72-32-41(74)22-48(72)54-65-58(3,79-68-54)37-14-12-35(13-15-37)43-8-4-6-10-45(43)61)52-51(60)55(69-78-52)77-42-26-59(27-42)24-40(25-59)70-20-18-34(19-21-70)36-28-63-57(64-29-36)73-38-16-17-39(73)31-71(30-38)47-23-46(66-67-53(47)62)44-9-5-7-11-49(44)75/h4-15,23,28-29,33-34,38-42,48,50,74-75H,16-22,24-27,30-32H2,1-3H3,(H2,62,67)(H,65,68)/t38?,39?,40?,41-,42?,48+,50-,58+,59?/m1/s1
• InChIKey: VQVRXIYDORZPOR-GZXYPUNJSA-N
• XLogP: 8.60
• TPSA: 216.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.71
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 167386995) is (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=N[C@](C)(c2ccc(-c3ccccc3F)cc2)ON1)c1onc(OC2CC3(C2)CC(N2CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC2)C3)c1Cl.

What is the InChIKey of (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is VQVRXIYDORZPOR-GZXYPUNJSA-N. The full InChI is InChI=1S/C59H66ClFN12O6/c1-33(2)50(56(76)72-32-41(74)22-48(72)54-65-58(3,79-68-54)37-14-12-35(13-15-37)43-8-4-6-10-45(43)61)52-51(60)55(69-78-52)77-42-26-59(27-42)24-40(25-59)70-20-18-34(19-21-70)36-28-63-57(64-29-36)73-38-16-17-39(73)31-71(30-38)47-23-46(66-67-53(47)62)44-9-5-7-11-49(44)75/h4-15,23,28-29,33-34,38-42,48,50,74-75H,16-22,24-27,30-32H2,1-3H3,(H2,62,67)(H,65,68)/t38?,39?,40?,41-,42?,48+,50-,58+,59?/m1/s1.

What are the key properties of (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

(2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 1093.71 g/mol, XLogP of 8.60, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[6-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptan-2-yl]oxy-4-chloro-1,2-oxazol-5-yl]-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 167386995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).