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

C21H21F2N9O — CID 162722132

IUPAC2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cn2)CC1
InChIInChI=1S/C21H21F2N9O/c1-30-8-10-31(11-9-30)17-7-6-16(12-24-17)19-25-29-32(28-19)13-14-2-4-15(5-3-14)20-26-27-21(33-20)18(22)23/h2-7,12,18H,8-11,13H2,1H3
InChIKeyCEKLTKORBYJPCH-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.52
Rot. Bonds6

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

2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722132) has the molecular formula C21H21F2N9O and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722132
Molecular FormulaC21H21F2N9O
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cn2)CC1
InChIInChI=1S/C21H21F2N9O/c1-30-8-10-31(11-9-30)17-7-6-16(12-24-17)19-25-29-32(28-19)13-14-2-4-15(5-3-14)20-26-27-21(33-20)18(22)23/h2-7,12,18H,8-11,13H2,1H3
InChIKeyCEKLTKORBYJPCH-UHFFFAOYSA-N
XLogP2.52
TPSA101.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722132) is 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is CN1CCN(c2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cn2)CC1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is CEKLTKORBYJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N9O/c1-30-8-10-31(11-9-30)17-7-6-16(12-24-17)19-25-29-32(28-19)13-14-2-4-15(5-3-14)20-26-27-21(33-20)18(22)23/h2-7,12,18H,8-11,13H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 453.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).