tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate

C22H25ClN6O4 — CID 162377995

IUPACtert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1ccccc1Cl
InChIInChI=1S/C22H25ClN6O4/c1-13(15-8-6-7-9-16(15)23)32-20(30)26-19-18(27-28-29(19)5)17-11-10-14(12-24-17)25-21(31)33-22(2,3)4/h6-13H,1-5H3,(H,25,31)(H,26,30)/t13-/m1/s1
InChIKeyJVXVJAYVILEPHA-CYBMUJFWSA-N
MW472.93 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate

tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate (PubChem CID 162377995) has the molecular formula C22H25ClN6O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
PubChem CID162377995
Molecular FormulaC22H25ClN6O4
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Nametert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1ccccc1Cl
InChIInChI=1S/C22H25ClN6O4/c1-13(15-8-6-7-9-16(15)23)32-20(30)26-19-18(27-28-29(19)5)17-11-10-14(12-24-17)25-21(31)33-22(2,3)4/h6-13H,1-5H3,(H,25,31)(H,26,30)/t13-/m1/s1
InChIKeyJVXVJAYVILEPHA-CYBMUJFWSA-N
XLogP5.19
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] N-[3-methyl-5-[5-[[(3R)-3-methylpyrrolidine-1-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 170047924
[(1R)-1-(2-chlorophenyl)ethyl] N-[5-[5-[(1-cyano-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 170047835
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162378006
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377922
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 174227827
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377738
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377817
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 163901638
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate (CID 162377995) is tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
The InChIKey is JVXVJAYVILEPHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25ClN6O4/c1-13(15-8-6-7-9-16(15)23)32-20(30)26-19-18(27-28-29(19)5)17-11-10-14(12-24-17)25-21(31)33-22(2,3)4/h6-13H,1-5H3,(H,25,31)(H,26,30)/t13-/m1/s1.
What are the key properties of tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate?
tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate has a molecular weight of 472.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 162377995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).