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

C21H17ClFN5O — CID 26761929

IUPAC5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccccc3)n2)cc1Cl
InChIInChI=1S/C21H17ClFN5O/c22-15-8-14(6-7-16(15)23)20-26-21(29-27-20)19-9-17-18(25-12-24-17)11-28(19)10-13-4-2-1-3-5-13/h1-8,12,19H,9-11H2,(H,24,25)/t19-/m0/s1
InChIKeyKCPIFPKMLIMJLK-IBGZPJMESA-N
MW409.85 g/mol
LogP4.55
Rot. Bonds4

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

5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 26761929) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID26761929
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccccc3)n2)cc1Cl
InChIInChI=1S/C21H17ClFN5O/c22-15-8-14(6-7-16(15)23)20-26-21(29-27-20)19-9-17-18(25-12-24-17)11-28(19)10-13-4-2-1-3-5-13/h1-8,12,19H,9-11H2,(H,24,25)/t19-/m0/s1
InChIKeyKCPIFPKMLIMJLK-IBGZPJMESA-N
XLogP4.55
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole (CID 26761929) is 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccccc3)n2)cc1Cl.
What is the InChIKey of 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is KCPIFPKMLIMJLK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClFN5O/c22-15-8-14(6-7-16(15)23)20-26-21(29-27-20)19-9-17-18(25-12-24-17)11-28(19)10-13-4-2-1-3-5-13/h1-8,12,19H,9-11H2,(H,24,25)/t19-/m0/s1.
What are the key properties of 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 409.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 26761929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).