2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

C20H19F2N9O — CID 162722479

IUPAC2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(N5CCNCC5)nc4)n3)cc2)o1
InChIInChI=1S/C20H19F2N9O/c21-17(22)20-27-26-19(32-20)14-3-1-13(2-4-14)12-31-28-18(25-29-31)15-5-6-16(24-11-15)30-9-7-23-8-10-30/h1-6,11,17,23H,7-10,12H2
InChIKeyZULZWOLYXARTCC-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.18
Rot. Bonds6

About 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722479) has the molecular formula C20H19F2N9O and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722479
Molecular FormulaC20H19F2N9O
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(N5CCNCC5)nc4)n3)cc2)o1
InChIInChI=1S/C20H19F2N9O/c21-17(22)20-27-26-19(32-20)14-3-1-13(2-4-14)12-31-28-18(25-29-31)15-5-6-16(24-11-15)30-9-7-23-8-10-30/h1-6,11,17,23H,7-10,12H2
InChIKeyZULZWOLYXARTCC-UHFFFAOYSA-N
XLogP2.18
TPSA110.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722479) is 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(N5CCNCC5)nc4)n3)cc2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is ZULZWOLYXARTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N9O/c21-17(22)20-27-26-19(32-20)14-3-1-13(2-4-14)12-31-28-18(25-29-31)15-5-6-16(24-11-15)30-9-7-23-8-10-30/h1-6,11,17,23H,7-10,12H2.
What are the key properties of 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 439.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).