tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H36BrClF2N6O3 — CID 170367761

About tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170367761) has the molecular formula C28H36BrClF2N6O3 and a molecular weight of 657.99 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170367761
• Molecular Formula: C28H36BrClF2N6O3
• Molecular Weight: 657.99 g/mol
• Exact Mass: 656.17
• IUPAC Name: tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC[C@@H]1[C@@H]2CC[C@H](CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36BrClF2N6O3/c1-5-17-18-8-7-16(38(18)26(39)41-27(2,3)4)13-37(17)24-19-21(20(32)23(30)34-22(19)29)33-25(35-24)40-14-28-9-6-10-36(28)12-15(31)11-28/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18+,28+/m1/s1
• InChIKey: MKPWCQJFXBKHAY-JWMUSYCKSA-N
• XLogP: 5.90
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.99
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170367761) is tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC[C@@H]1[C@@H]2CC[C@H](CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is MKPWCQJFXBKHAY-JWMUSYCKSA-N. The full InChI is InChI=1S/C28H36BrClF2N6O3/c1-5-17-18-8-7-16(38(18)26(39)41-27(2,3)4)13-37(17)24-19-21(20(32)23(30)34-22(19)29)33-25(35-24)40-14-28-9-6-10-36(28)12-15(31)11-28/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18+,28+/m1/s1.

What are the key properties of tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 657.99 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,5R)-3-[5-bromo-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]-2-ethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170367761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).