5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde

C23H23F2N7O3 — CID 162443387

IUPAC5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde
SMILESC=O.FC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc(C5CCNOCC5)c4)nn3)nc2)o1
InChIInChI=1S/C22H21F2N7O2.CH2O/c23-20(24)22-29-28-21(33-22)17-4-5-18(25-11-17)12-31-13-19(27-30-31)16-3-1-2-15(10-16)14-6-8-26-32-9-7-14;1-2/h1-5,10-11,13-14,20,26H,6-9,12H2;1H2
InChIKeyCHAFOUFMSOOGDW-UHFFFAOYSA-N
MW483.48 g/mol
LogP3.59
Rot. Bonds6

About 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde

5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde (PubChem CID 162443387) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde.

Molecular Properties

Compound Name5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde
PubChem CID162443387
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC Name5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde
SMILESC=O.FC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc(C5CCNOCC5)c4)nn3)nc2)o1
InChIInChI=1S/C22H21F2N7O2.CH2O/c23-20(24)22-29-28-21(33-22)17-4-5-18(25-11-17)12-31-13-19(27-30-31)16-3-1-2-15(10-16)14-6-8-26-32-9-7-14;1-2/h1-5,10-11,13-14,20,26H,6-9,12H2;1H2
InChIKeyCHAFOUFMSOOGDW-UHFFFAOYSA-N
XLogP3.59
TPSA120.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[6-[[4-[3-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443032
2-(difluoromethyl)-5-[6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443587
2-(difluoromethyl)-5-[6-[[4-(1H-indol-6-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162442993
[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 162443407
2-amino-N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-2-methylpropanamide
CID 162443665
1-[4-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]piperazin-1-yl]ethanone
CID 162443320
2-(difluoromethyl)-5-[6-[(4-pyridin-2-yltriazol-1-yl)methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443333
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
2-(difluoromethyl)-5-[6-[[4-[5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]thiophen-3-yl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 176810988
2-(difluoromethyl)-5-[6-[[4-(1-propan-2-ylpiperidin-4-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443664
2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 169024295
2-(difluoromethyl)-5-[6-[[4-(1-propan-2-ylazetidin-3-yl)triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443111

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde?
The IUPAC name of 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde (CID 162443387) is 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde.
What is the SMILES notation for 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde?
The canonical SMILES for 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde is C=O.FC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc(C5CCNOCC5)c4)nn3)nc2)o1.
What is the InChIKey of 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde?
The InChIKey is CHAFOUFMSOOGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2.CH2O/c23-20(24)22-29-28-21(33-22)17-4-5-18(25-11-17)12-31-13-19(27-30-31)16-3-1-2-15(10-16)14-6-8-26-32-9-7-14;1-2/h1-5,10-11,13-14,20,26H,6-9,12H2;1H2.
What are the key properties of 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde?
5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde has a molecular weight of 483.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]oxazepane;formaldehyde is sourced from PubChem (CID 162443387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).