N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

C19H14F2N8O2S — CID 170733871

IUPACN-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ncc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)s4)nn3)cc12
InChIInChI=1S/C19H14F2N8O2S/c1-9(30)24-13-6-23-17-12(13)4-10(5-22-17)14-8-29(28-25-14)7-11-2-3-15(32-11)18-26-27-19(31-18)16(20)21/h2-6,8,16H,7H2,1H3,(H,22,23)(H,24,30)
InChIKeyOWDDDLQTKORINB-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.88
Rot. Bonds6

About N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (PubChem CID 170733871) has the molecular formula C19H14F2N8O2S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
PubChem CID170733871
Molecular FormulaC19H14F2N8O2S
Molecular Weight456.44 g/mol
Exact Mass456.09
IUPAC NameN-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ncc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)s4)nn3)cc12
InChIInChI=1S/C19H14F2N8O2S/c1-9(30)24-13-6-23-17-12(13)4-10(5-22-17)14-8-29(28-25-14)7-11-2-3-15(32-11)18-26-27-19(31-18)16(20)21/h2-6,8,16H,7H2,1H3,(H,22,23)(H,24,30)
InChIKeyOWDDDLQTKORINB-UHFFFAOYSA-N
XLogP3.88
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The IUPAC name of N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (CID 170733871) is N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.
What is the SMILES notation for N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The canonical SMILES for N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is CC(=O)Nc1c[nH]c2ncc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)s4)nn3)cc12.
What is the InChIKey of N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The InChIKey is OWDDDLQTKORINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N8O2S/c1-9(30)24-13-6-23-17-12(13)4-10(5-22-17)14-8-29(28-25-14)7-11-2-3-15(32-11)18-26-27-19(31-18)16(20)21/h2-6,8,16H,7H2,1H3,(H,22,23)(H,24,30).
What are the key properties of N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide has a molecular weight of 456.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is sourced from PubChem (CID 170733871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).