(2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

C60H66ClFN12O6 — CID 155402209

About (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

(2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 155402209) has the molecular formula C60H66ClFN12O6 and a molecular weight of 1105.72 g/mol. Its IUPAC name is (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 155402209
• Molecular Formula: C60H66ClFN12O6
• Molecular Weight: 1105.72 g/mol
• Exact Mass: 1104.49
• IUPAC Name: (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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(OC2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5c[nH]c7nnc(-c8ccccc8O)cc57)C6)nc4)CC3)CC2)c1Cl
• InChI: InChI=1S/C60H66ClFN12O6/c1-34(2)52(58(77)73-33-42(75)26-49(73)56-66-60(3,80-69-56)38-14-12-36(13-15-38)44-8-4-6-10-47(44)62)54-53(61)57(70-79-54)78-43-20-18-39(19-21-43)71-24-22-35(23-25-71)37-28-64-59(65-29-37)74-40-16-17-41(74)32-72(31-40)50-30-63-55-46(50)27-48(67-68-55)45-9-5-7-11-51(45)76/h4-15,27-30,34-35,39-43,49,52,75-76H,16-26,31-33H2,1-3H3,(H,63,68)(H,66,69)/t39?,40?,41?,42-,43?,49+,52-,60-/m1/s1
• InChIKey: PSRWCMPTWJUAQH-IDAKAEPYSA-N
• XLogP: 9.50
• TPSA: 206.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.72
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 155402209) is (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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(OC2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5c[nH]c7nnc(-c8ccccc8O)cc57)C6)nc4)CC3)CC2)c1Cl.

What is the InChIKey of (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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 PSRWCMPTWJUAQH-IDAKAEPYSA-N. The full InChI is InChI=1S/C60H66ClFN12O6/c1-34(2)52(58(77)73-33-42(75)26-49(73)56-66-60(3,80-69-56)38-14-12-36(13-15-38)44-8-4-6-10-47(44)62)54-53(61)57(70-79-54)78-43-20-18-39(19-21-43)71-24-22-35(23-25-71)37-28-64-59(65-29-37)74-40-16-17-41(74)32-72(31-40)50-30-63-55-46(50)27-48(67-68-55)45-9-5-7-11-51(45)76/h4-15,27-30,34-35,39-43,49,52,75-76H,16-26,31-33H2,1-3H3,(H,63,68)(H,66,69)/t39?,40?,41?,42-,43?,49+,52-,60-/m1/s1.

What are the key properties of (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?

(2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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 1105.72 g/mol, XLogP of 9.50, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-chloro-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]-1-[(2S,4R)-2-[(5R)-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 155402209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).