1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C20H20ClN7O5 — CID 162378006

IUPAC1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(NC(=O)C3OCCO3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C20H20ClN7O5/c1-11(13-4-3-7-22-16(13)21)33-20(30)25-17-15(26-27-28(17)2)14-6-5-12(10-23-14)24-18(29)19-31-8-9-32-19/h3-7,10-11,19H,8-9H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyZNXCEETZSMTIOT-UHFFFAOYSA-N
MW473.88 g/mol
LogP2.55
Rot. Bonds6

About 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162378006) has the molecular formula C20H20ClN7O5 and a molecular weight of 473.88 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162378006
Molecular FormulaC20H20ClN7O5
Molecular Weight473.88 g/mol
Exact Mass473.12
IUPAC Name1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(NC(=O)C3OCCO3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C20H20ClN7O5/c1-11(13-4-3-7-22-16(13)21)33-20(30)25-17-15(26-27-28(17)2)14-6-5-12(10-23-14)24-18(29)19-31-8-9-32-19/h3-7,10-11,19H,8-9H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyZNXCEETZSMTIOT-UHFFFAOYSA-N
XLogP2.55
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.88
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
[(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
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-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377738
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377922
[(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-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
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-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377980
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162378006) is 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CC(OC(=O)Nc1c(-c2ccc(NC(=O)C3OCCO3)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is ZNXCEETZSMTIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O5/c1-11(13-4-3-7-22-16(13)21)33-20(30)25-17-15(26-27-28(17)2)14-6-5-12(10-23-14)24-18(29)19-31-8-9-32-19/h3-7,10-11,19H,8-9H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 473.88 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162378006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).