2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole

C17H11F2N7OS — CID 170733872

IUPAC2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5cc[nH]c5n4)nn3)s2)o1
InChIInChI=1S/C17H11F2N7OS/c18-14(19)17-24-23-16(27-17)13-4-2-10(28-13)7-26-8-12(22-25-26)11-3-1-9-5-6-20-15(9)21-11/h1-6,8,14H,7H2,(H,20,21)
InChIKeyRTLJURLHZBDWEZ-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.92
Rot. Bonds5

About 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole (PubChem CID 170733872) has the molecular formula C17H11F2N7OS and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
PubChem CID170733872
Molecular FormulaC17H11F2N7OS
Molecular Weight399.39 g/mol
Exact Mass399.07
IUPAC Name2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5cc[nH]c5n4)nn3)s2)o1
InChIInChI=1S/C17H11F2N7OS/c18-14(19)17-24-23-16(27-17)13-4-2-10(28-13)7-26-8-12(22-25-26)11-3-1-9-5-6-20-15(9)21-11/h1-6,8,14H,7H2,(H,20,21)
InChIKeyRTLJURLHZBDWEZ-UHFFFAOYSA-N
XLogP3.92
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole (CID 170733872) is 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc5cc[nH]c5n4)nn3)s2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
The InChIKey is RTLJURLHZBDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N7OS/c18-14(19)17-24-23-16(27-17)13-4-2-10(28-13)7-26-8-12(22-25-26)11-3-1-9-5-6-20-15(9)21-11/h1-6,8,14H,7H2,(H,20,21).
What are the key properties of 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole has a molecular weight of 399.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[5-[[4-(1H-pyrrolo[2,3-b]pyridin-6-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 170733872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).