[(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

C22H23F4N7O5 — CID 155251920

About [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

[(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 155251920) has the molecular formula C22H23F4N7O5 and a molecular weight of 541.46 g/mol. Its IUPAC name is [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 155251920
• Molecular Formula: C22H23F4N7O5
• Molecular Weight: 541.46 g/mol
• Exact Mass: 541.17
• IUPAC Name: [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
• SMILES: COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)O[C@H](C)CO)C[C@@H]1F
• InChI: InChI=1S/C22H23F4N7O5/c1-10(8-34)38-21(36)32-6-14(23)15(7-32)31-19(35)12-3-11(5-28-20(12)37-2)16-4-13(22(24,25)26)17-18(27)29-9-30-33(16)17/h3-5,9-10,14-15,34H,6-8H2,1-2H3,(H,31,35)(H2,27,29,30)/t10-,14+,15-/m1/s1
• InChIKey: RNZCGLSUQPTICG-WKPIXPDZSA-N
• XLogP: 1.67
• TPSA: 157.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 155251920) is [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)O[C@H](C)CO)C[C@@H]1F.

What is the InChIKey of [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is RNZCGLSUQPTICG-WKPIXPDZSA-N. The full InChI is InChI=1S/C22H23F4N7O5/c1-10(8-34)38-21(36)32-6-14(23)15(7-32)31-19(35)12-3-11(5-28-20(12)37-2)16-4-13(22(24,25)26)17-18(27)29-9-30-33(16)17/h3-5,9-10,14-15,34H,6-8H2,1-2H3,(H,31,35)(H2,27,29,30)/t10-,14+,15-/m1/s1.

What are the key properties of [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?

[(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 541.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hydroxypropan-2-yl] (3R,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 155251920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).