2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide

C20H19F3N6O — CID 118962082

IUPAC2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide
SMILESO=C(Cc1ccc(N2CCC(F)(F)C2)nc1)Nc1cnn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H19F3N6O/c21-16-4-1-14(2-5-16)12-29-25-11-17(27-29)26-19(30)9-15-3-6-18(24-10-15)28-8-7-20(22,23)13-28/h1-6,10-11H,7-9,12-13H2,(H,26,27,30)
InChIKeyUXWXDBGVUPQOKY-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.89
Rot. Bonds6

About 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide

2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118962082) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide
PubChem CID118962082
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide
SMILESO=C(Cc1ccc(N2CCC(F)(F)C2)nc1)Nc1cnn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H19F3N6O/c21-16-4-1-14(2-5-16)12-29-25-11-17(27-29)26-19(30)9-15-3-6-18(24-10-15)28-8-7-20(22,23)13-28/h1-6,10-11H,7-9,12-13H2,(H,26,27,30)
InChIKeyUXWXDBGVUPQOKY-UHFFFAOYSA-N
XLogP2.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide (CID 118962082) is 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide is O=C(Cc1ccc(N2CCC(F)(F)C2)nc1)Nc1cnn(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is UXWXDBGVUPQOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-16-4-1-14(2-5-16)12-29-25-11-17(27-29)26-19(30)9-15-3-6-18(24-10-15)28-8-7-20(22,23)13-28/h1-6,10-11H,7-9,12-13H2,(H,26,27,30).
What are the key properties of 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide?
2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 416.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-N-[2-[(4-fluorophenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118962082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).