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

C18H13F2N7OS — CID 170733853

IUPAC2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
SMILESCc1nc2[nH]ccc2cc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)s2)nn1
InChIInChI=1S/C18H13F2N7OS/c1-9-12(6-10-4-5-21-16(10)22-9)13-8-27(26-23-13)7-11-2-3-14(29-11)17-24-25-18(28-17)15(19)20/h2-6,8,15H,7H2,1H3,(H,21,22)
InChIKeyJZTGUWQCNIBTBD-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.23
Rot. Bonds5

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

2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole (PubChem CID 170733853) has the molecular formula C18H13F2N7OS and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
PubChem CID170733853
Molecular FormulaC18H13F2N7OS
Molecular Weight413.41 g/mol
Exact Mass413.09
IUPAC Name2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
SMILESCc1nc2[nH]ccc2cc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)s2)nn1
InChIInChI=1S/C18H13F2N7OS/c1-9-12(6-10-4-5-21-16(10)22-9)13-8-27(26-23-13)7-11-2-3-14(29-11)17-24-25-18(28-17)15(19)20/h2-6,8,15H,7H2,1H3,(H,21,22)
InChIKeyJZTGUWQCNIBTBD-UHFFFAOYSA-N
XLogP4.23
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-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-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole (CID 170733853) is 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole is Cc1nc2[nH]ccc2cc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)s2)nn1.
What is the InChIKey of 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
The InChIKey is JZTGUWQCNIBTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N7OS/c1-9-12(6-10-4-5-21-16(10)22-9)13-8-27(26-23-13)7-11-2-3-14(29-11)17-24-25-18(28-17)15(19)20/h2-6,8,15H,7H2,1H3,(H,21,22).
What are the key properties of 2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[5-[[4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole has a molecular weight of 413.41 g/mol, XLogP of 4.23, 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-(6-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 170733853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).