tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate

C17H18FN3O3 — CID 58485771

IUPACtert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)n2)cn1
InChIInChI=1S/C17H18FN3O3/c1-11-5-7-13(9-19-11)21(16(23)24-17(2,3)4)14-8-6-12(10-22)15(18)20-14/h5-10H,1-4H3
InChIKeyFRVAGWGTFABEQX-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate

tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate (PubChem CID 58485771) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate
PubChem CID58485771
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Nametert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate
SMILESCc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)n2)cn1
InChIInChI=1S/C17H18FN3O3/c1-11-5-7-13(9-19-11)21(16(23)24-17(2,3)4)14-8-6-12(10-22)15(18)20-14/h5-10H,1-4H3
InChIKeyFRVAGWGTFABEQX-UHFFFAOYSA-N
XLogP3.81
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate (CID 58485771) is tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate is Cc1ccc(N(C(=O)OC(C)(C)C)c2ccc(C=O)c(F)n2)cn1.
What is the InChIKey of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate?
The InChIKey is FRVAGWGTFABEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-11-5-7-13(9-19-11)21(16(23)24-17(2,3)4)14-8-6-12(10-22)15(18)20-14/h5-10H,1-4H3.
What are the key properties of tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate?
tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate has a molecular weight of 331.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate is sourced from PubChem (CID 58485771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).