N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C19H17F3N8O3S — CID 122667446

IUPACN-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESN#CCC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C19H17F3N8O3S/c20-19(21,22)34(32,33)28-10-18(11-28,6-7-23)29-9-13(8-24-29)14-2-1-3-15-25-17(27-30(14)15)26-16(31)12-4-5-12/h1-3,8-9,12H,4-6,10-11H2,(H,26,27,31)
InChIKeyVSJHXEIAMYZDAJ-UHFFFAOYSA-N
MW494.46 g/mol
LogP1.72
Rot. Bonds6

About N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 122667446) has the molecular formula C19H17F3N8O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID122667446
Molecular FormulaC19H17F3N8O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC NameN-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESN#CCC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C19H17F3N8O3S/c20-19(21,22)34(32,33)28-10-18(11-28,6-7-23)29-9-13(8-24-29)14-2-1-3-15-25-17(27-30(14)15)26-16(31)12-4-5-12/h1-3,8-9,12H,4-6,10-11H2,(H,26,27,31)
InChIKeyVSJHXEIAMYZDAJ-UHFFFAOYSA-N
XLogP1.72
TPSA138.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 122667446) is N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is N#CCC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is VSJHXEIAMYZDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O3S/c20-19(21,22)34(32,33)28-10-18(11-28,6-7-23)29-9-13(8-24-29)14-2-1-3-15-25-17(27-30(14)15)26-16(31)12-4-5-12/h1-3,8-9,12H,4-6,10-11H2,(H,26,27,31).
What are the key properties of N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 494.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 122667446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).