(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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

C41H42F4N12O — CID 169121598

About (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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 169121598) has the molecular formula C41H42F4N12O and a molecular weight of 794.86 g/mol. Its IUPAC name is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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: 169121598
• Molecular Formula: C41H42F4N12O
• Molecular Weight: 794.86 g/mol
• Exact Mass: 794.35
• IUPAC Name: (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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: Cc1nc2cc(F)cc3c2n1C[C@@H](C)CN(C)C(=O)[C@@H]1C[C@@H](CN1c1nc(N2CC4CC(C2)N4CCF)nc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1
• InChI: InChI=1S/C41H42F4N12O/c1-22-17-52(3)40(58)35-14-26(48-36-6-4-5-32(49-36)29-11-25(44)13-33-37(29)55(18-22)23(2)47-33)19-56(35)38-30-16-46-57(34-8-7-24(43)12-31(34)45)39(30)51-41(50-38)53-20-27-15-28(21-53)54(27)10-9-42/h4-8,11-13,16,22,26-28,35H,9-10,14-15,17-21H2,1-3H3,(H,48,49)/t22-,26-,27?,28?,35-/m0/s1
• InChIKey: VARSMQUPBAZUIF-AJYNJWAFSA-N
• XLogP: 5.35
• TPSA: 116.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.86
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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 169121598) is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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 Cc1nc2cc(F)cc3c2n1C[C@@H](C)CN(C)C(=O)[C@@H]1C[C@@H](CN1c1nc(N2CC4CC(C2)N4CCF)nc2c1cnn2-c1ccc(F)cc1F)Nc1cccc-3n1.

What is the InChIKey of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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 VARSMQUPBAZUIF-AJYNJWAFSA-N. The full InChI is InChI=1S/C41H42F4N12O/c1-22-17-52(3)40(58)35-14-26(48-36-6-4-5-32(49-36)29-11-25(44)13-33-37(29)55(18-22)23(2)47-33)19-56(35)38-30-16-46-57(34-8-7-24(43)12-31(34)45)39(30)51-41(50-38)53-20-27-15-28(21-53)54(27)10-9-42/h4-8,11-13,16,22,26-28,35H,9-10,14-15,17-21H2,1-3H3,(H,48,49)/t22-,26-,27?,28?,35-/m0/s1.

What are the key properties of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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 794.86 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[6-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-13,15,18-trimethyl-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 169121598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).