5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

C21H17FN6O3 — CID 26744984

IUPAC5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H17FN6O3/c22-15-6-4-13(5-7-15)10-27-11-18-17(23-12-24-18)9-19(27)21-25-20(26-31-21)14-2-1-3-16(8-14)28(29)30/h1-8,12,19H,9-11H2,(H,23,24)/t19-/m0/s1
InChIKeyCNMMEDYBQTUZIP-IBGZPJMESA-N
MW420.40 g/mol
LogP3.81
Rot. Bonds5

About 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 26744984) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID26744984
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H17FN6O3/c22-15-6-4-13(5-7-15)10-27-11-18-17(23-12-24-18)9-19(27)21-25-20(26-31-21)14-2-1-3-16(8-14)28(29)30/h1-8,12,19H,9-11H2,(H,23,24)/t19-/m0/s1
InChIKeyCNMMEDYBQTUZIP-IBGZPJMESA-N
XLogP3.81
TPSA113.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 26744984) is 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccc(F)cc3)n2)c1.
What is the InChIKey of 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is CNMMEDYBQTUZIP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17FN6O3/c22-15-6-4-13(5-7-15)10-27-11-18-17(23-12-24-18)9-19(27)21-25-20(26-31-21)14-2-1-3-16(8-14)28(29)30/h1-8,12,19H,9-11H2,(H,23,24)/t19-/m0/s1.
What are the key properties of 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 420.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 26744984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).