(2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one

C60H67FN12O6 — CID 155402210

About (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one

(2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one (PubChem CID 155402210) has the molecular formula C60H67FN12O6 and a molecular weight of 1071.27 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one
• PubChem CID: 155402210
• Molecular Formula: C60H67FN12O6
• Molecular Weight: 1071.27 g/mol
• Exact Mass: 1070.53
• IUPAC Name: (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-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)c1cc(OC2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5c[nH]c7nnc(-c8ccccc8O)cc57)C6)nc4)CC3)CC2)no1
• InChI: InChI=1S/C60H67FN12O6/c1-35(2)55(58(76)72-34-43(74)26-50(72)57-65-60(3,79-69-57)39-14-12-37(13-15-39)45-8-4-6-10-48(45)61)53-28-54(68-78-53)77-44-20-18-40(19-21-44)70-24-22-36(23-25-70)38-29-63-59(64-30-38)73-41-16-17-42(73)33-71(32-41)51-31-62-56-47(51)27-49(66-67-56)46-9-5-7-11-52(46)75/h4-15,27-31,35-36,40-44,50,55,74-75H,16-26,32-34H2,1-3H3,(H,62,67)(H,65,69)/t40?,41?,42?,43-,44?,50+,55-,60+/m1/s1
• InChIKey: VAZMFLVNVZKRNU-LHJOXCEZSA-N
• XLogP: 8.85
• TPSA: 206.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.27
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one?

The IUPAC name of (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one (CID 155402210) is (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one?

The canonical SMILES for (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-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)c1cc(OC2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5c[nH]c7nnc(-c8ccccc8O)cc57)C6)nc4)CC3)CC2)no1.

What is the InChIKey of (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one?

The InChIKey is VAZMFLVNVZKRNU-LHJOXCEZSA-N. The full InChI is InChI=1S/C60H67FN12O6/c1-35(2)55(58(76)72-34-43(74)26-50(72)57-65-60(3,79-69-57)39-14-12-37(13-15-39)45-8-4-6-10-48(45)61)53-28-54(68-78-53)77-44-20-18-40(19-21-44)70-24-22-36(23-25-70)38-29-63-59(64-30-38)73-41-16-17-42(73)33-71(32-41)51-31-62-56-47(51)27-49(66-67-56)46-9-5-7-11-52(46)75/h4-15,27-31,35-36,40-44,50,55,74-75H,16-26,32-34H2,1-3H3,(H,62,67)(H,65,69)/t40?,41?,42?,43-,44?,50+,55-,60+/m1/s1.

What are the key properties of (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one?

(2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one has a molecular weight of 1071.27 g/mol, XLogP of 8.85, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-2-[(5S)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155402210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).