[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate

C25H31FN6O4 — CID 58783748

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cc(COC(=O)N3CC[C@@H](F)C3)ccn12
InChIInChI=1S/C25H31FN6O4/c1-25(2,27)23(33)28-20(16-35-14-17-6-4-3-5-7-17)22-30-29-21-12-18(8-11-32(21)22)15-36-24(34)31-10-9-19(26)13-31/h3-8,11-12,19-20H,9-10,13-16,27H2,1-2H3,(H,28,33)/t19-,20-/m1/s1
InChIKeySHVJCEYAPSAEFJ-WOJBJXKFSA-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-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate (PubChem CID 58783748) 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-7-yl]methyl (3R)-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-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate
PubChem CID58783748
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-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cc(COC(=O)N3CC[C@@H](F)C3)ccn12
InChIInChI=1S/C25H31FN6O4/c1-25(2,27)23(33)28-20(16-35-14-17-6-4-3-5-7-17)22-30-29-21-12-18(8-11-32(21)22)15-36-24(34)31-10-9-19(26)13-31/h3-8,11-12,19-20H,9-10,13-16,27H2,1-2H3,(H,28,33)/t19-,20-/m1/s1
InChIKeySHVJCEYAPSAEFJ-WOJBJXKFSA-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-7-yl]methyl (3R)-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-7-yl]methyl (3R)-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-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate (CID 58783748) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl (3R)-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-7-yl]methyl (3R)-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-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cc(COC(=O)N3CC[C@@H](F)C3)ccn12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is SHVJCEYAPSAEFJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-25(2,27)23(33)28-20(16-35-14-17-6-4-3-5-7-17)22-30-29-21-12-18(8-11-32(21)22)15-36-24(34)31-10-9-19(26)13-31/h3-8,11-12,19-20H,9-10,13-16,27H2,1-2H3,(H,28,33)/t19-,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-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl (3R)-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-7-yl]methyl (3R)-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58783748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).