3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one

C26H22F3N7O3 — CID 155730001

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(c2cc(-c3cc4oc(=O)n(Cc5ccc(-c6nnc(C(F)F)o6)cn5)c4cc3F)ccn2)CC1
InChIInChI=1S/C26H22F3N7O3/c1-34-6-8-35(9-7-34)22-10-15(4-5-30-22)18-11-21-20(12-19(18)27)36(26(37)38-21)14-17-3-2-16(13-31-17)24-32-33-25(39-24)23(28)29/h2-5,10-13,23H,6-9,14H2,1H3
InChIKeyGVOBZDRFATVSFA-UHFFFAOYSA-N
MW537.50 g/mol
LogP3.98
Rot. Bonds6

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one (PubChem CID 155730001) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one
PubChem CID155730001
Molecular FormulaC26H22F3N7O3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one
SMILESCN1CCN(c2cc(-c3cc4oc(=O)n(Cc5ccc(-c6nnc(C(F)F)o6)cn5)c4cc3F)ccn2)CC1
InChIInChI=1S/C26H22F3N7O3/c1-34-6-8-35(9-7-34)22-10-15(4-5-30-22)18-11-21-20(12-19(18)27)36(26(37)38-21)14-17-3-2-16(13-31-17)24-32-33-25(39-24)23(28)29/h2-5,10-13,23H,6-9,14H2,1H3
InChIKeyGVOBZDRFATVSFA-UHFFFAOYSA-N
XLogP3.98
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one (CID 155730001) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one is CN1CCN(c2cc(-c3cc4oc(=O)n(Cc5ccc(-c6nnc(C(F)F)o6)cn5)c4cc3F)ccn2)CC1.
What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one?
The InChIKey is GVOBZDRFATVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-34-6-8-35(9-7-34)22-10-15(4-5-30-22)18-11-21-20(12-19(18)27)36(26(37)38-21)14-17-3-2-16(13-31-17)24-32-33-25(39-24)23(28)29/h2-5,10-13,23H,6-9,14H2,1H3.
What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one?
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one has a molecular weight of 537.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 155730001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).