[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;methane

C25H33F3N6O4 — CID 161190121

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;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(COC(=O)NCCC(F)(F)F)cn12
InChIInChI=1S/C24H29F3N6O4.CH4/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);1H4/t18-;/m1./s1
InChIKeyUTPKCYKIXJAZSE-GMUIIQOCSA-N
MW538.57 g/mol
LogP3.66
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;methane

[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;methane (PubChem CID 161190121) has the molecular formula C25H33F3N6O4 and a molecular weight of 538.57 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;methane.

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;methane
PubChem CID161190121
Molecular FormulaC25H33F3N6O4
Molecular Weight538.57 g/mol
Exact Mass538.25
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;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(COC(=O)NCCC(F)(F)F)cn12
InChIInChI=1S/C24H29F3N6O4.CH4/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);1H4/t18-;/m1./s1
InChIKeyUTPKCYKIXJAZSE-GMUIIQOCSA-N
XLogP3.66
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 53.66
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;methane with MolForge

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Related Compounds

EX-1314
CID 72941845
2-(5-((S)-2-(2-(pyridin-3-yl)benzyloxy)-1-(2-amino-2-methylpropanamido)ethyl)-1H-tetrazol-1-yl)ethyl 4-hydroxybutylcarbamate
CID 25022503
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124121297
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 145996473
benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 44764569
benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 44764712
benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
CID 44764828
benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate
CID 44765099
ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate
CID 44765273
N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-2-phenoxypropanamide
CID 44765776
[2-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]amino]-2-oxo-1-phenylethyl] acetate
CID 132455483
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 9984582

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;methane?
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;methane (CID 161190121) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is UTPKCYKIXJAZSE-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H29F3N6O4.CH4/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);1H4/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;methane?
[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;methane has a molecular weight of 538.57 g/mol, XLogP of 3.66, 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;methane is sourced from PubChem (CID 161190121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).