4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

C69H78F8IN15O7 — CID 167665026

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (PubChem CID 167665026) has the molecular formula C69H78F8IN15O7 and a molecular weight of 1508.37 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• PubChem CID: 167665026
• Molecular Formula: C69H78F8IN15O7
• Molecular Weight: 1508.37 g/mol
• Exact Mass: 1507.51
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4c(OC(F)(F)F)ccc5c4cnn5C4CCCCO4)ncc13)C2.Fc1c(-c2c(OC(F)(F)F)ccc3[nH]ncc23)ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc12.I
• InChI: InChI=1S/C39H46F4N8O5.C30H31F4N7O2.HI/c1-37(2,3)56-36(52)50-23-9-10-24(50)21-48(20-23)34-26-18-44-33(31(40)32(26)46-35(47-34)54-22-38-13-6-15-49(38)16-7-14-38)30-25-19-45-51(29-8-4-5-17-53-29)27(25)11-12-28(30)55-39(41,42)43;31-24-25-20(12-35-26(24)23-19-13-36-39-21(19)5-6-22(23)43-30(32,33)34)27(40-14-17-3-4-18(11-17)15-40)38-28(37-25)42-16-29-7-1-9-41(29)10-2-8-29;/h11-12,18-19,23-24,29H,4-10,13-17,20-22H2,1-3H3;5-6,12-13,17-18H,1-4,7-11,14-16H2,(H,36,39);1H
• InChIKey: AFDLQQPRKPSICE-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 212.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.37
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide (CID 167665026) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide.

What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4c(OC(F)(F)F)ccc5c4cnn5C4CCCCO4)ncc13)C2.Fc1c(-c2c(OC(F)(F)F)ccc3[nH]ncc23)ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc12.I.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

The InChIKey is AFDLQQPRKPSICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F4N8O5.C30H31F4N7O2.HI/c1-37(2,3)56-36(52)50-23-9-10-24(50)21-48(20-23)34-26-18-44-33(31(40)32(26)46-35(47-34)54-22-38-13-6-15-49(38)16-7-14-38)30-25-19-45-51(29-8-4-5-17-53-29)27(25)11-12-28(30)55-39(41,42)43;31-24-25-20(12-35-26(24)23-19-13-36-39-21(19)5-6-22(23)43-30(32,33)34)27(40-14-17-3-4-18(11-17)15-40)38-28(37-25)42-16-29-7-1-9-41(29)10-2-8-29;/h11-12,18-19,23-24,29H,4-10,13-17,20-22H2,1-3H3;5-6,12-13,17-18H,1-4,7-11,14-16H2,(H,36,39);1H.

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide?

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide has a molecular weight of 1508.37 g/mol, XLogP of 13.84, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-(trifluoromethoxy)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidine;tert-butyl 3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[1-(oxan-2-yl)-5-(trifluoromethoxy)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydroiodide is sourced from PubChem (CID 167665026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).