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

C22H23FN4O3 — CID 174288476

IUPACN-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1ccc(C#CC2CC2)cc1F
InChIInChI=1S/C22H23FN4O3/c1-26(19-7-6-16(10-17(19)23)5-4-15-2-3-15)21(28)18-11-27(25-24-18)12-20-29-13-22(8-9-22)14-30-20/h6-7,10-11,15,20H,2-3,8-9,12-14H2,1H3
InChIKeyKKTJWAYEPMBGSV-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.61
Rot. Bonds4

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

N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 174288476) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID174288476
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC NameN-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1ccc(C#CC2CC2)cc1F
InChIInChI=1S/C22H23FN4O3/c1-26(19-7-6-16(10-17(19)23)5-4-15-2-3-15)21(28)18-11-27(25-24-18)12-20-29-13-22(8-9-22)14-30-20/h6-7,10-11,15,20H,2-3,8-9,12-14H2,1H3
InChIKeyKKTJWAYEPMBGSV-UHFFFAOYSA-N
XLogP2.61
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.61
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-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (CID 174288476) is N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is CN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1ccc(C#CC2CC2)cc1F.
What is the InChIKey of N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is KKTJWAYEPMBGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-26(19-7-6-16(10-17(19)23)5-4-15-2-3-15)21(28)18-11-27(25-24-18)12-20-29-13-22(8-9-22)14-30-20/h6-7,10-11,15,20H,2-3,8-9,12-14H2,1H3.
What are the key properties of N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 174288476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).