5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C15H13F3N8O2S — CID 140880394

IUPAC5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILES[C-]#[N+]CC1(n2cc(-c3cccc4nc(N)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C15H13F3N8O2S/c1-20-7-14(8-24(9-14)29(27,28)15(16,17)18)25-6-10(5-21-25)11-3-2-4-12-22-13(19)23-26(11)12/h2-6H,7-9H2,(H2,19,23)
InChIKeyVCMYLEDJYPXVKO-UHFFFAOYSA-N
MW426.38 g/mol
LogP0.95
Rot. Bonds4

About 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 140880394) has the molecular formula C15H13F3N8O2S and a molecular weight of 426.38 g/mol. Its IUPAC name is 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID140880394
Molecular FormulaC15H13F3N8O2S
Molecular Weight426.38 g/mol
Exact Mass426.08
IUPAC Name5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILES[C-]#[N+]CC1(n2cc(-c3cccc4nc(N)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C15H13F3N8O2S/c1-20-7-14(8-24(9-14)29(27,28)15(16,17)18)25-6-10(5-21-25)11-3-2-4-12-22-13(19)23-26(11)12/h2-6H,7-9H2,(H2,19,23)
InChIKeyVCMYLEDJYPXVKO-UHFFFAOYSA-N
XLogP0.95
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 140880394) is 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is [C-]#[N+]CC1(n2cc(-c3cccc4nc(N)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is VCMYLEDJYPXVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N8O2S/c1-20-7-14(8-24(9-14)29(27,28)15(16,17)18)25-6-10(5-21-25)11-3-2-4-12-22-13(19)23-26(11)12/h2-6H,7-9H2,(H2,19,23).
What are the key properties of 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 426.38 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 140880394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).