(8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one

C43H43F2N13O3S — CID 176675348

About (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one

(8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one (PubChem CID 176675348) has the molecular formula C43H43F2N13O3S and a molecular weight of 859.97 g/mol. Its IUPAC name is (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one.

Molecular Properties

• Compound Name: (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
• PubChem CID: 176675348
• Molecular Formula: C43H43F2N13O3S
• Molecular Weight: 859.97 g/mol
• Exact Mass: 859.33
• IUPAC Name: (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
• SMILES: COc1ccc(-n2ncc3c(N4C[C@@H]5C[C@H]4C(=O)N(C)C[C@H](OC)Cn4c(C)nc6cc(F)cc(c64)-c4cccc(n4)N5)nc(N4C5CC4CN(c4nccs4)C5)nc32)c(F)c1
• InChI: InChI=1S/C43H43F2N13O3S/c1-23-48-34-13-24(44)12-30-33-6-5-7-37(50-33)49-25-14-36(41(59)53(2)21-29(61-4)22-55(23)38(30)34)56(18-25)39-31-17-47-58(35-9-8-28(60-3)16-32(35)45)40(31)52-42(51-39)57-26-15-27(57)20-54(19-26)43-46-10-11-62-43/h5-13,16-17,25-27,29,36H,14-15,18-22H2,1-4H3,(H,49,50)/t25-,26?,27?,29-,36-/m0/s1
• InChIKey: GXDVLADALILWQL-LZLAUUPHSA-N
• XLogP: 5.29
• TPSA: 147.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

The IUPAC name of (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one (CID 176675348) is (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one.

What is the SMILES notation for (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

The canonical SMILES for (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one is COc1ccc(-n2ncc3c(N4C[C@@H]5C[C@H]4C(=O)N(C)C[C@H](OC)Cn4c(C)nc6cc(F)cc(c64)-c4cccc(n4)N5)nc(N4C5CC4CN(c4nccs4)C5)nc32)c(F)c1.

What is the InChIKey of (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

The InChIKey is GXDVLADALILWQL-LZLAUUPHSA-N. The full InChI is InChI=1S/C43H43F2N13O3S/c1-23-48-34-13-24(44)12-30-33-6-5-7-37(50-33)49-25-14-36(41(59)53(2)21-29(61-4)22-55(23)38(30)34)56(18-25)39-31-17-47-58(35-9-8-28(60-3)16-32(35)45)40(31)52-42(51-39)57-26-15-27(57)20-54(19-26)43-46-10-11-62-43/h5-13,16-17,25-27,29,36H,14-15,18-22H2,1-4H3,(H,49,50)/t25-,26?,27?,29-,36-/m0/s1.

What are the key properties of (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?

(8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one has a molecular weight of 859.97 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,15R)-22-fluoro-10-[1-(2-fluoro-4-methoxyphenyl)-6-[3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one is sourced from PubChem (CID 176675348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).