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

C18H13F2N7O2S — CID 170733902

IUPAC2-(difluoromethyl)-5-[5-[[4-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
SMILESCOc1nc2[nH]ccc2cc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)s2)nn1
InChIInChI=1S/C18H13F2N7O2S/c1-28-16-11(6-9-4-5-21-15(9)22-16)12-8-27(26-23-12)7-10-2-3-13(30-10)17-24-25-18(29-17)14(19)20/h2-6,8,14H,7H2,1H3,(H,21,22)
InChIKeyNASDOFUCYZQGSU-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.93
Rot. Bonds6

About 2-(difluoromethyl)-5-[5-[[4-(6-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole (PubChem CID 170733902) has the molecular formula C18H13F2N7O2S and a molecular weight of 429.41 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[5-[[4-(6-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
PubChem CID170733902
Molecular FormulaC18H13F2N7O2S
Molecular Weight429.41 g/mol
Exact Mass429.08
IUPAC Name2-(difluoromethyl)-5-[5-[[4-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole
SMILESCOc1nc2[nH]ccc2cc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)s2)nn1
InChIInChI=1S/C18H13F2N7O2S/c1-28-16-11(6-9-4-5-21-15(9)22-16)12-8-27(26-23-12)7-10-2-3-13(30-10)17-24-25-18(29-17)14(19)20/h2-6,8,14H,7H2,1H3,(H,21,22)
InChIKeyNASDOFUCYZQGSU-UHFFFAOYSA-N
XLogP3.93
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(difluoromethyl)-5-[5-[[4-(6-methoxy-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-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole (CID 170733902) is 2-(difluoromethyl)-5-[5-[[4-(6-methoxy-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-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole is COc1nc2[nH]ccc2cc1-c1cn(Cc2ccc(-c3nnc(C(F)F)o3)s2)nn1.
What is the InChIKey of 2-(difluoromethyl)-5-[5-[[4-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole?
The InChIKey is NASDOFUCYZQGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N7O2S/c1-28-16-11(6-9-4-5-21-15(9)22-16)12-8-27(26-23-12)7-10-2-3-13(30-10)17-24-25-18(29-17)14(19)20/h2-6,8,14H,7H2,1H3,(H,21,22).
What are the key properties of 2-(difluoromethyl)-5-[5-[[4-(6-methoxy-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-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole has a molecular weight of 429.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[5-[[4-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]thiophen-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 170733902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).