N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide

C23H25FN4O3 — CID 174290077

IUPACN-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCc1ccc(C#CC2CC2)c(F)c1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C23H25FN4O3/c1-15-3-7-17(8-6-16-4-5-16)20(24)21(15)27(2)22(29)18-11-28(26-25-18)12-19-30-13-23(9-10-23)14-31-19/h3,7,11,16,19H,4-5,9-10,12-14H2,1-2H3
InChIKeyHFTXYSLNJOBHIL-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.92
Rot. Bonds4

About N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide

N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 174290077) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID174290077
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCc1ccc(C#CC2CC2)c(F)c1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C23H25FN4O3/c1-15-3-7-17(8-6-16-4-5-16)20(24)21(15)27(2)22(29)18-11-28(26-25-18)12-19-30-13-23(9-10-23)14-31-19/h3,7,11,16,19H,4-5,9-10,12-14H2,1-2H3
InChIKeyHFTXYSLNJOBHIL-UHFFFAOYSA-N
XLogP2.92
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (CID 174290077) is N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is Cc1ccc(C#CC2CC2)c(F)c1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1.
What is the InChIKey of N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is HFTXYSLNJOBHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-3-7-17(8-6-16-4-5-16)20(24)21(15)27(2)22(29)18-11-28(26-25-18)12-19-30-13-23(9-10-23)14-31-19/h3,7,11,16,19H,4-5,9-10,12-14H2,1-2H3.
What are the key properties of N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 174290077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).