[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate

C24H29F3N6O4 — CID 58784018

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(COC(=O)NCCC(F)(F)F)cn12
InChIInChI=1S/C24H29F3N6O4/c1-23(2,28)21(34)30-18(15-36-13-16-6-4-3-5-7-16)20-32-31-19-9-8-17(12-33(19)20)14-37-22(35)29-11-10-24(25,26)27/h3-9,12,18H,10-11,13-15,28H2,1-2H3,(H,29,35)(H,30,34)/t18-/m1/s1
InChIKeyGBTKKHJJNDYWNP-GOSISDBHSA-N
MW522.53 g/mol
LogP3.02
Rot. Bonds11

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 58784018) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate
PubChem CID58784018
Molecular FormulaC24H29F3N6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(COC(=O)NCCC(F)(F)F)cn12
InChIInChI=1S/C24H29F3N6O4/c1-23(2,28)21(34)30-18(15-36-13-16-6-4-3-5-7-16)20-32-31-19-9-8-17(12-33(19)20)14-37-22(35)29-11-10-24(25,26)27/h3-9,12,18H,10-11,13-15,28H2,1-2H3,(H,29,35)(H,30,34)/t18-/m1/s1
InChIKeyGBTKKHJJNDYWNP-GOSISDBHSA-N
XLogP3.02
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)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-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate (CID 58784018) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)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-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(COC(=O)NCCC(F)(F)F)cn12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is GBTKKHJJNDYWNP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29F3N6O4/c1-23(2,28)21(34)30-18(15-36-13-16-6-4-3-5-7-16)20-32-31-19-9-8-17(12-33(19)20)14-37-22(35)29-11-10-24(25,26)27/h3-9,12,18H,10-11,13-15,28H2,1-2H3,(H,29,35)(H,30,34)/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-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 522.53 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 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-6-yl]methyl N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 58784018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).