methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate

C19H19ClN6O4 — CID 166130396

IUPACmethyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1C
InChIInChI=1S/C19H19ClN6O4/c1-10-12(18(27)29-4)7-8-14(22-10)15-17(26(3)25-24-15)23-19(28)30-11(2)13-6-5-9-21-16(13)20/h5-9,11H,1-4H3,(H,23,28)/t11-/m1/s1
InChIKeyMISPKKAAPLKALZ-LLVKDONJSA-N
MW430.85 g/mol
LogP3.33
Rot. Bonds5

About methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate

methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate (PubChem CID 166130396) has the molecular formula C19H19ClN6O4 and a molecular weight of 430.85 g/mol. Its IUPAC name is methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
PubChem CID166130396
Molecular FormulaC19H19ClN6O4
Molecular Weight430.85 g/mol
Exact Mass430.12
IUPAC Namemethyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1C
InChIInChI=1S/C19H19ClN6O4/c1-10-12(18(27)29-4)7-8-14(22-10)15-17(26(3)25-24-15)23-19(28)30-11(2)13-6-5-9-21-16(13)20/h5-9,11H,1-4H3,(H,23,28)/t11-/m1/s1
InChIKeyMISPKKAAPLKALZ-LLVKDONJSA-N
XLogP3.33
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-(methylsulfamoylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156740818
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 174227941
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-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[4-(methanesulfonamido)phenyl]-3-methyltriazol-4-yl]carbamate
CID 168835619
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377922
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-[3-methyl-5-(2-oxo-3-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
CID 162494148
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377801
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[(1S,2S)-2-cyanocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377710
[(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-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate (CID 166130396) is methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate is COC(=O)c1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1C.
What is the InChIKey of methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is MISPKKAAPLKALZ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19ClN6O4/c1-10-12(18(27)29-4)7-8-14(22-10)15-17(26(3)25-24-15)23-19(28)30-11(2)13-6-5-9-21-16(13)20/h5-9,11H,1-4H3,(H,23,28)/t11-/m1/s1.
What are the key properties of methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate?
methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 430.85 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 166130396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).