butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H37ClF2N6O4 — CID 175923954

About butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175923954) has the molecular formula C28H37ClF2N6O4 and a molecular weight of 598.11 g/mol. Its IUPAC name is butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175923954
• Molecular Formula: C28H37ClF2N6O4
• Molecular Weight: 598.11 g/mol
• Exact Mass: 597.27
• IUPAC Name: butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: [2H]C([2H])([2H])OC[C@@]12CC[C@@H](CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Cl)ncc34)C1)N2C(=O)OCCCC
• InChI: InChI=1S/C28H37ClF2N6O4/c1-3-4-10-40-26(38)37-19-6-8-28(37,16-39-2)15-35(14-19)24-20-12-32-23(29)21(31)22(20)33-25(34-24)41-17-27-7-5-9-36(27)13-18(30)11-27/h12,18-19H,3-11,13-17H2,1-2H3/t18-,19+,27+,28-/m1/s1/i2D3
• InChIKey: STSGNCYUKSWIHK-BPBNSFIISA-N
• XLogP: 4.38
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.11
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175923954) is butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is [2H]C([2H])([2H])OC[C@@]12CC[C@@H](CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Cl)ncc34)C1)N2C(=O)OCCCC.

What is the InChIKey of butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is STSGNCYUKSWIHK-BPBNSFIISA-N. The full InChI is InChI=1S/C28H37ClF2N6O4/c1-3-4-10-40-26(38)37-19-6-8-28(37,16-39-2)15-35(14-19)24-20-12-32-23(29)21(31)22(20)33-25(34-24)41-17-27-7-5-9-36(27)13-18(30)11-27/h12,18-19H,3-11,13-17H2,1-2H3/t18-,19+,27+,28-/m1/s1/i2D3.

What are the key properties of butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 598.11 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (1R,5S)-3-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175923954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).