[3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate

C24H30FN7O4 — CID 142870167

About [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate

[3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate (PubChem CID 142870167) has the molecular formula C24H30FN7O4 and a molecular weight of 499.55 g/mol. Its IUPAC name is [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate
• PubChem CID: 142870167
• Molecular Formula: C24H30FN7O4
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.23
• IUPAC Name: [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate
• SMILES: CC(N)(N)C(=O)NC(COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC(F)C3)n12
• InChI: InChI=1S/C24H30FN7O4/c1-24(26,27)22(33)28-19(15-35-13-16-6-3-2-4-7-16)21-30-29-20-9-5-8-18(32(20)21)14-36-23(34)31-11-10-17(25)12-31/h2-9,17,19H,10-15,26-27H2,1H3,(H,28,33)
• InChIKey: AHBSNFHNTCFLMJ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 150.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?

The IUPAC name of [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate (CID 142870167) is [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate is CC(N)(N)C(=O)NC(COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC(F)C3)n12.

What is the InChIKey of [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?

The InChIKey is AHBSNFHNTCFLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O4/c1-24(26,27)22(33)28-19(15-35-13-16-6-3-2-4-7-16)21-30-29-20-9-5-8-18(32(20)21)14-36-23(34)31-11-10-17(25)12-31/h2-9,17,19H,10-15,26-27H2,1H3,(H,28,33).

What are the key properties of [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?

[3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate has a molecular weight of 499.55 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(2,2-diaminopropanoylamino)-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 142870167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).