tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid

C38H39ClF6N6O5 — CID 175793810

About tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175793810) has the molecular formula C38H39ClF6N6O5 and a molecular weight of 809.21 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 175793810
• Molecular Formula: C38H39ClF6N6O5
• Molecular Weight: 809.21 g/mol
• Exact Mass: 808.26
• IUPAC Name: tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CC(F)CN3CC(F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H38ClF3N6O3.C2HF3O2/c1-35(2,3)49-34(47)46-23-10-11-24(46)18-44(17-23)32-26-14-41-30(25-8-4-6-20-7-5-9-27(37)28(20)25)29(40)31(26)42-33(43-32)48-19-36-12-21(38)15-45(36)16-22(39)13-36;3-2(4,5)1(6)7/h4-9,14,21-24H,10-13,15-19H2,1-3H3;(H,6,7)/t21?,22?,23-,24+,36?
• InChIKey: YFUFTNOQMDNLDZ-XBSITFPMSA-N
• XLogP: 7.76
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.21
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid (CID 175793810) is tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CC(F)CN3CC(F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc13)C2.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is YFUFTNOQMDNLDZ-XBSITFPMSA-N. The full InChI is InChI=1S/C36H38ClF3N6O3.C2HF3O2/c1-35(2,3)49-34(47)46-23-10-11-24(46)18-44(17-23)32-26-14-41-30(25-8-4-6-20-7-5-9-27(37)28(20)25)29(40)31(26)42-33(43-32)48-19-36-12-21(38)15-45(36)16-22(39)13-36;3-2(4,5)1(6)7/h4-9,14,21-24H,10-13,15-19H2,1-3H3;(H,6,7)/t21?,22?,23-,24+,36?;.

What are the key properties of tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 809.21 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[(2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175793810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).