[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate

C24H30F2N6O5 — CID 58783907

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cc(COC(=O)NCC(F)(F)CO)ccn12
InChIInChI=1S/C24H30F2N6O5/c1-23(2,27)21(34)29-18(13-36-11-16-6-4-3-5-7-16)20-31-30-19-10-17(8-9-32(19)20)12-37-22(35)28-14-24(25,26)15-33/h3-10,18,33H,11-15,27H2,1-2H3,(H,28,35)(H,29,34)/t18-/m1/s1
InChIKeyPWBFRCQLXBFMOJ-GOSISDBHSA-N
MW520.54 g/mol
LogP1.69
Rot. Bonds12

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate (PubChem CID 58783907) has the molecular formula C24H30F2N6O5 and a molecular weight of 520.54 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 N-(2,2-difluoro-3-hydroxypropyl)carbamate.

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 N-(2,2-difluoro-3-hydroxypropyl)carbamate
PubChem CID58783907
Molecular FormulaC24H30F2N6O5
Molecular Weight520.54 g/mol
Exact Mass520.22
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cc(COC(=O)NCC(F)(F)CO)ccn12
InChIInChI=1S/C24H30F2N6O5/c1-23(2,27)21(34)29-18(13-36-11-16-6-4-3-5-7-16)20-31-30-19-10-17(8-9-32(19)20)12-37-22(35)28-14-24(25,26)15-33/h3-10,18,33H,11-15,27H2,1-2H3,(H,28,35)(H,29,34)/t18-/m1/s1
InChIKeyPWBFRCQLXBFMOJ-GOSISDBHSA-N
XLogP1.69
TPSA153.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate 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 N-(2,2-difluoro-3-hydroxypropyl)carbamate?
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 N-(2,2-difluoro-3-hydroxypropyl)carbamate (CID 58783907) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate.
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 N-(2,2-difluoro-3-hydroxypropyl)carbamate?
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 N-(2,2-difluoro-3-hydroxypropyl)carbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2cc(COC(=O)NCC(F)(F)CO)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 N-(2,2-difluoro-3-hydroxypropyl)carbamate?
The InChIKey is PWBFRCQLXBFMOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30F2N6O5/c1-23(2,27)21(34)29-18(13-36-11-16-6-4-3-5-7-16)20-31-30-19-10-17(8-9-32(19)20)12-37-22(35)28-14-24(25,26)15-33/h3-10,18,33H,11-15,27H2,1-2H3,(H,28,35)(H,29,34)/t18-/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 N-(2,2-difluoro-3-hydroxypropyl)carbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl N-(2,2-difluoro-3-hydroxypropyl)carbamate has a molecular weight of 520.54 g/mol, XLogP of 1.69, 12 rotatable bonds, 4 hydrogen bond donors, and 9 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 N-(2,2-difluoro-3-hydroxypropyl)carbamate is sourced from PubChem (CID 58783907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).