7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C32H31ClF10N6O6 — CID 175793797

About 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175793797) has the molecular formula C32H31ClF10N6O6 and a molecular weight of 821.07 g/mol. Its IUPAC name is 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175793797
• Molecular Formula: C32H31ClF10N6O6
• Molecular Weight: 821.07 g/mol
• Exact Mass: 820.18
• IUPAC Name: 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1c(-c2cccc(Cl)c2OC(F)(F)F)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29ClF4N6O2.2C2HF3O2/c29-20-5-1-4-18(24(20)41-28(31,32)33)22-21(30)23-19(12-34-22)25(38-13-16-6-7-17(14-38)35-16)37-26(36-23)40-15-27-8-2-10-39(27)11-3-9-27;2*3-2(4,5)1(6)7/h1,4-5,12,16-17,35H,2-3,6-11,13-15H2;2*(H,6,7)/t16-,17+
• InChIKey: HPOKMRDQAHXYRC-VWDRLOGHSA-N
• XLogP: 6.60
• TPSA: 150.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.07
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 175793797) is 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Fc1c(-c2cccc(Cl)c2OC(F)(F)F)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HPOKMRDQAHXYRC-VWDRLOGHSA-N. The full InChI is InChI=1S/C28H29ClF4N6O2.2C2HF3O2/c29-20-5-1-4-18(24(20)41-28(31,32)33)22-21(30)23-19(12-34-22)25(38-13-16-6-7-17(14-38)35-16)37-26(36-23)40-15-27-8-2-10-39(27)11-3-9-27;2*3-2(4,5)1(6)7/h1,4-5,12,16-17,35H,2-3,6-11,13-15H2;2*(H,6,7)/t16-,17+;;.

What are the key properties of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 821.07 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175793797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).