4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

C21H18N6O3 — CID 26744874

IUPAC4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccncc3)no2)cc1
InChIInChI=1S/C21H18N6O3/c28-21(29)15-3-1-13(2-4-15)10-27-11-17-16(23-12-24-17)9-18(27)20-25-19(26-30-20)14-5-7-22-8-6-14/h1-8,12,18H,9-11H2,(H,23,24)(H,28,29)/t18-/m0/s1
InChIKeyVLJRJAAJQXCMNX-SFHVURJKSA-N
MW402.41 g/mol
LogP2.85
Rot. Bonds5

About 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid

4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 26744874) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID26744874
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccncc3)no2)cc1
InChIInChI=1S/C21H18N6O3/c28-21(29)15-3-1-13(2-4-15)10-27-11-17-16(23-12-24-17)9-18(27)20-25-19(26-30-20)14-5-7-22-8-6-14/h1-8,12,18H,9-11H2,(H,23,24)(H,28,29)/t18-/m0/s1
InChIKeyVLJRJAAJQXCMNX-SFHVURJKSA-N
XLogP2.85
TPSA121.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (CID 26744874) is 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccncc3)no2)cc1.
What is the InChIKey of 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The InChIKey is VLJRJAAJQXCMNX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N6O3/c28-21(29)15-3-1-13(2-4-15)10-27-11-17-16(23-12-24-17)9-18(27)20-25-19(26-30-20)14-5-7-22-8-6-14/h1-8,12,18H,9-11H2,(H,23,24)(H,28,29)/t18-/m0/s1.
What are the key properties of 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 26744874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).