tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate

C16H21ClFN5O2 — CID 172615876

IUPACtert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate
SMILES[2H]C([2H])([2H])n1nc(-c2ccnc(Cl)c2F)c(C(C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H21ClFN5O2/c1-9(22(5)15(24)25-16(2,3)4)12-13(21-23(6)20-12)10-7-8-19-14(17)11(10)18/h7-9H,1-6H3/i6D3
InChIKeyWCVPKCIUQHPANZ-UNLAWSRZSA-N
MW372.85 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate

tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate (PubChem CID 172615876) has the molecular formula C16H21ClFN5O2 and a molecular weight of 372.85 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate
PubChem CID172615876
Molecular FormulaC16H21ClFN5O2
Molecular Weight372.85 g/mol
Exact Mass372.16
IUPAC Nametert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate
SMILES[2H]C([2H])([2H])n1nc(-c2ccnc(Cl)c2F)c(C(C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H21ClFN5O2/c1-9(22(5)15(24)25-16(2,3)4)12-13(21-23(6)20-12)10-7-8-19-14(17)11(10)18/h7-9H,1-6H3/i6D3
InChIKeyWCVPKCIUQHPANZ-UNLAWSRZSA-N
XLogP3.60
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 170600279
tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate
CID 172615962
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate
CID 172615789
tert-butyl N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 171815259
tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate
CID 172615950
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
CID 171815520
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate (CID 172615876) is tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate is [2H]C([2H])([2H])n1nc(-c2ccnc(Cl)c2F)c(C(C)N(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate?
The InChIKey is WCVPKCIUQHPANZ-UNLAWSRZSA-N. The full InChI is InChI=1S/C16H21ClFN5O2/c1-9(22(5)15(24)25-16(2,3)4)12-13(21-23(6)20-12)10-7-8-19-14(17)11(10)18/h7-9H,1-6H3/i6D3.
What are the key properties of tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate has a molecular weight of 372.85 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 172615876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).