1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

C18H17ClFN7O3 — CID 162377773

IUPAC1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2ccc(F)nc2Cl)nc1
InChIInChI=1S/C18H17ClFN7O3/c1-9(12-5-7-14(20)23-16(12)19)30-18(29)24-17-15(25-26-27(17)3)13-6-4-11(8-21-13)22-10(2)28/h4-9H,1-3H3,(H,22,28)(H,24,29)
InChIKeySGXDYDFSEQIGEU-UHFFFAOYSA-N
MW433.83 g/mol
LogP3.33
Rot. Bonds5

About 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 162377773) has the molecular formula C18H17ClFN7O3 and a molecular weight of 433.83 g/mol. Its IUPAC name is 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
PubChem CID162377773
Molecular FormulaC18H17ClFN7O3
Molecular Weight433.83 g/mol
Exact Mass433.11
IUPAC Name1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2ccc(F)nc2Cl)nc1
InChIInChI=1S/C18H17ClFN7O3/c1-9(12-5-7-14(20)23-16(12)19)30-18(29)24-17-15(25-26-27(17)3)13-6-4-11(8-21-13)22-10(2)28/h4-9H,1-3H3,(H,22,28)(H,24,29)
InChIKeySGXDYDFSEQIGEU-UHFFFAOYSA-N
XLogP3.33
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (CID 162377773) is 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is CC(=O)Nc1ccc(-c2nnn(C)c2NC(=O)OC(C)c2ccc(F)nc2Cl)nc1.
What is the InChIKey of 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is SGXDYDFSEQIGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O3/c1-9(12-5-7-14(20)23-16(12)19)30-18(29)24-17-15(25-26-27(17)3)13-6-4-11(8-21-13)22-10(2)28/h4-9H,1-3H3,(H,22,28)(H,24,29).
What are the key properties of 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 433.83 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluoro-3-pyridinyl)ethyl N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).