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

C21H20F2N4O3 — CID 174288563

IUPACN-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
SMILESO=C(Nc1c(F)cc(C#CC2CC2)cc1F)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C21H20F2N4O3/c22-15-7-14(4-3-13-1-2-13)8-16(23)19(15)24-20(28)17-9-27(26-25-17)10-18-29-11-21(5-6-21)12-30-18/h7-9,13,18H,1-2,5-6,10-12H2,(H,24,28)
InChIKeyWPSCUKVBPRQHNN-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.72
Rot. Bonds4

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

N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide (PubChem CID 174288563) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
PubChem CID174288563
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC NameN-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
SMILESO=C(Nc1c(F)cc(C#CC2CC2)cc1F)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C21H20F2N4O3/c22-15-7-14(4-3-13-1-2-13)8-16(23)19(15)24-20(28)17-9-27(26-25-17)10-18-29-11-21(5-6-21)12-30-18/h7-9,13,18H,1-2,5-6,10-12H2,(H,24,28)
InChIKeyWPSCUKVBPRQHNN-UHFFFAOYSA-N
XLogP2.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
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)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide (CID 174288563) is N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide is O=C(Nc1c(F)cc(C#CC2CC2)cc1F)c1cn(CC2OCC3(CC3)CO2)nn1.
What is the InChIKey of N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
The InChIKey is WPSCUKVBPRQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c22-15-7-14(4-3-13-1-2-13)8-16(23)19(15)24-20(28)17-9-27(26-25-17)10-18-29-11-21(5-6-21)12-30-18/h7-9,13,18H,1-2,5-6,10-12H2,(H,24,28).
What are the key properties of N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide?
N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 174288563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).