[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

C18H18ClN7O3 — CID 162377937

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1
InChIInChI=1S/C18H18ClN7O3/c1-10(13-5-4-8-20-16(13)19)29-18(28)23-17-15(24-25-26(17)3)14-7-6-12(9-21-14)22-11(2)27/h4-10H,1-3H3,(H,22,27)(H,23,28)/t10-/m1/s1
InChIKeyDSPHKNJBUKWWKB-SNVBAGLBSA-N
MW415.84 g/mol
LogP3.19
Rot. Bonds5

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 162377937) has the molecular formula C18H18ClN7O3 and a molecular weight of 415.84 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
PubChem CID162377937
Molecular FormulaC18H18ClN7O3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1
InChIInChI=1S/C18H18ClN7O3/c1-10(13-5-4-8-20-16(13)19)29-18(28)23-17-15(24-25-26(17)3)14-7-6-12(9-21-14)22-11(2)27/h4-10H,1-3H3,(H,22,27)(H,23,28)/t10-/m1/s1
InChIKeyDSPHKNJBUKWWKB-SNVBAGLBSA-N
XLogP3.19
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
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-[[(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-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377530
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-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377980
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyanobicyclo[1.1.1]pentane-1-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377986
[(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-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162377959

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (CID 162377937) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is CC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccnc2Cl)nc1.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is DSPHKNJBUKWWKB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18ClN7O3/c1-10(13-5-4-8-20-16(13)19)29-18(28)23-17-15(24-25-26(17)3)14-7-6-12(9-21-14)22-11(2)27/h4-10H,1-3H3,(H,22,27)(H,23,28)/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 415.84 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).