tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

C26H30ClFN4O5 — CID 118446083

About tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (PubChem CID 118446083) has the molecular formula C26H30ClFN4O5 and a molecular weight of 533.00 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
• PubChem CID: 118446083
• Molecular Formula: C26H30ClFN4O5
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.19
• IUPAC Name: tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](OC2CCCCO2)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
• InChI: InChI=1S/C26H30ClFN4O5/c1-26(2,3)37-25(34)30-15-18(36-21-9-4-5-12-35-21)14-20(30)23-29-31-11-10-19(27)22(31)24(33)32(23)17-8-6-7-16(28)13-17/h6-8,10-11,13,18,20-21H,4-5,9,12,14-15H2,1-3H3/t18-,20+,21?/m1/s1
• InChIKey: SDTSXFWHIDOXQZ-LGWYJFNUSA-N
• XLogP: 4.87
• TPSA: 87.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate (CID 118446083) is tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OC2CCCCO2)C[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.

What is the InChIKey of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?

The InChIKey is SDTSXFWHIDOXQZ-LGWYJFNUSA-N. The full InChI is InChI=1S/C26H30ClFN4O5/c1-26(2,3)37-25(34)30-15-18(36-21-9-4-5-12-35-21)14-20(30)23-29-31-11-10-19(27)22(31)24(33)32(23)17-8-6-7-16(28)13-17/h6-8,10-11,13,18,20-21H,4-5,9,12,14-15H2,1-3H3/t18-,20+,21?/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 533.00 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118446083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).