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

C22H18FN5O3 — CID 26744992

IUPAC4-[[(6S)-6-[3-(4-fluorophenyl)-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(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C22H18FN5O3/c23-16-7-5-14(6-8-16)20-26-21(31-27-20)19-9-17-18(25-12-24-17)11-28(19)10-13-1-3-15(4-2-13)22(29)30/h1-8,12,19H,9-11H2,(H,24,25)(H,29,30)/t19-/m0/s1
InChIKeyYMXAQXKJURQSDT-IBGZPJMESA-N
MW419.42 g/mol
LogP3.60
Rot. Bonds5

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

4-[[(6S)-6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 26744992) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 4-[[(6S)-6-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID26744992
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name4-[[(6S)-6-[3-(4-fluorophenyl)-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(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C22H18FN5O3/c23-16-7-5-14(6-8-16)20-26-21(31-27-20)19-9-17-18(25-12-24-17)11-28(19)10-13-1-3-15(4-2-13)22(29)30/h1-8,12,19H,9-11H2,(H,24,25)(H,29,30)/t19-/m0/s1
InChIKeyYMXAQXKJURQSDT-IBGZPJMESA-N
XLogP3.60
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (CID 26744992) is 4-[[(6S)-6-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of 4-[[(6S)-6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
The InChIKey is YMXAQXKJURQSDT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18FN5O3/c23-16-7-5-14(6-8-16)20-26-21(31-27-20)19-9-17-18(25-12-24-17)11-28(19)10-13-1-3-15(4-2-13)22(29)30/h1-8,12,19H,9-11H2,(H,24,25)(H,29,30)/t19-/m0/s1.
What are the key properties of 4-[[(6S)-6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid?
4-[[(6S)-6-[3-(4-fluorophenyl)-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 419.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-6-[3-(4-fluorophenyl)-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 26744992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).