5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine

C22H20FN5O4 — CID 90667483

IUPAC5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2nnc(-c3cccnc3Nc3ccc(F)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H20FN5O4/c1-29-17-11-15(12-18(30-2)19(17)31-3)26-22-28-27-21(32-22)16-5-4-10-24-20(16)25-14-8-6-13(23)7-9-14/h4-12H,1-3H3,(H,24,25)(H,26,28)
InChIKeyXSSKRLGLHIFFPA-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.78
Rot. Bonds8

About 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine

5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 90667483) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID90667483
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1cc(Nc2nnc(-c3cccnc3Nc3ccc(F)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C22H20FN5O4/c1-29-17-11-15(12-18(30-2)19(17)31-3)26-22-28-27-21(32-22)16-5-4-10-24-20(16)25-14-8-6-13(23)7-9-14/h4-12H,1-3H3,(H,24,25)(H,26,28)
InChIKeyXSSKRLGLHIFFPA-UHFFFAOYSA-N
XLogP4.78
TPSA103.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine with MolForge

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Related Compounds

N-(benzo[d][1,3]dioxol-5-yl)-5-(2-(pyridin-4-ylmethylamino)phenyl)-1,3,4-oxadiazol-2-amine
CID 5147155
2-(2-((4-Pyridyl)methyl)aminophenyl)-5-(3,4-ethylenedioxy)phenylamino-1,3,4-oxadiazole
CID 5147157
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-N-(5-{2-[(3-pyridylmethyl)amino]phenyl}-1,3,4-oxadiazol-2-YL)amine
CID 5147158
N-(3,4-dimethoxyphenyl)-5-{2-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-1,3,4-oxadiazol-2-amine
CID 23644894
N-(1,3-benzodioxol-5-yl)-5-{2-[(pyridin-3-ylmethyl)amino]phenyl}-1,3,4-oxadiazol-2-amine
CID 5147156
3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 11258149
N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 11373593
N-(1,3-benzodioxol-5-yl)-5-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 11451846
N-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)pyridin-2-amine
CID 44408191
3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 44408195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 44408197
3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 44408202

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine (CID 90667483) is 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine is COc1cc(Nc2nnc(-c3cccnc3Nc3ccc(F)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is XSSKRLGLHIFFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-29-17-11-15(12-18(30-2)19(17)31-3)26-22-28-27-21(32-22)16-5-4-10-24-20(16)25-14-8-6-13(23)7-9-14/h4-12H,1-3H3,(H,24,25)(H,26,28).
What are the key properties of 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine?
5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 437.43 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoroanilino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 90667483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).