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

C25H31FN6O4 — CID 10391208

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC(F)C3)n12
InChIInChI=1S/C25H31FN6O4/c1-25(2,27)23(33)28-20(16-35-14-17-7-4-3-5-8-17)22-30-29-21-10-6-9-19(32(21)22)15-36-24(34)31-12-11-18(26)13-31/h3-10,18,20H,11-16,27H2,1-2H3,(H,28,33)/t18?,20-/m1/s1
InChIKeyXYGUNZBUJICCNC-ROPPNANJSA-N
MW498.56 g/mol
LogP2.52
Rot. Bonds9

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

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate (PubChem CID 10391208) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate
PubChem CID10391208
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC(F)C3)n12
InChIInChI=1S/C25H31FN6O4/c1-25(2,27)23(33)28-20(16-35-14-17-7-4-3-5-8-17)22-30-29-21-10-6-9-19(32(21)22)15-36-24(34)31-12-11-18(26)13-31/h3-10,18,20H,11-16,27H2,1-2H3,(H,28,33)/t18?,20-/m1/s1
InChIKeyXYGUNZBUJICCNC-ROPPNANJSA-N
XLogP2.52
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate (CID 10391208) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cccc(COC(=O)N3CCC(F)C3)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?
The InChIKey is XYGUNZBUJICCNC-ROPPNANJSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-25(2,27)23(33)28-20(16-35-14-17-7-4-3-5-8-17)22-30-29-21-10-6-9-19(32(21)22)15-36-24(34)31-12-11-18(26)13-31/h3-10,18,20H,11-16,27H2,1-2H3,(H,28,33)/t18?,20-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl 3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 10391208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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