tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C33H36F5N7O3 — CID 155630035

About tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630035) has the molecular formula C33H36F5N7O3 and a molecular weight of 673.69 g/mol. Its IUPAC name is tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 155630035
• Molecular Formula: C33H36F5N7O3
• Molecular Weight: 673.69 g/mol
• Exact Mass: 673.28
• IUPAC Name: tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc(F)c4C(F)(F)F)ncc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H36F5N7O3/c1-31(2,3)48-30(46)45-15-14-43(18-20(45)16-39-4)28-22-17-40-26(21-8-5-9-23(34)24(21)33(36,37)38)25(35)27(22)41-29(42-28)47-19-32-10-6-12-44(32)13-7-11-32/h5,8-9,17,20H,6-7,10-16,18-19H2,1-3H3/t20-/m0/s1
• InChIKey: XVLWZKKKMFEBHP-FQEVSTJZSA-N
• XLogP: 6.34
• TPSA: 88.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630035) is tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc(F)c4C(F)(F)F)ncc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is XVLWZKKKMFEBHP-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H36F5N7O3/c1-31(2,3)48-30(46)45-15-14-43(18-20(45)16-39-4)28-22-17-40-26(21-8-5-9-23(34)24(21)33(36,37)38)25(35)27(22)41-29(42-28)47-19-32-10-6-12-44(32)13-7-11-32/h5,8-9,17,20H,6-7,10-16,18-19H2,1-3H3/t20-/m0/s1.

What are the key properties of tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 673.69 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[8-fluoro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).