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

C22H17ClFN5O3 — CID 26761934

IUPAC4-[[(6S)-6-[3-(3-chloro-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)c(Cl)c3)no2)cc1
InChIInChI=1S/C22H17ClFN5O3/c23-15-7-14(5-6-16(15)24)20-27-21(32-28-20)19-8-17-18(26-11-25-17)10-29(19)9-12-1-3-13(4-2-12)22(30)31/h1-7,11,19H,8-10H2,(H,25,26)(H,30,31)/t19-/m0/s1
InChIKeyMXCISPKJCZPIMV-IBGZPJMESA-N
MW453.86 g/mol
LogP4.25
Rot. Bonds5

About 4-[[(6S)-6-[3-(3-chloro-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-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (PubChem CID 26761934) has the molecular formula C22H17ClFN5O3 and a molecular weight of 453.86 g/mol. Its IUPAC name is 4-[[(6S)-6-[3-(3-chloro-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-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
PubChem CID26761934
Molecular FormulaC22H17ClFN5O3
Molecular Weight453.86 g/mol
Exact Mass453.10
IUPAC Name4-[[(6S)-6-[3-(3-chloro-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)c(Cl)c3)no2)cc1
InChIInChI=1S/C22H17ClFN5O3/c23-15-7-14(5-6-16(15)24)20-27-21(32-28-20)19-8-17-18(26-11-25-17)10-29(19)9-12-1-3-13(4-2-12)22(30)31/h1-7,11,19H,8-10H2,(H,25,26)(H,30,31)/t19-/m0/s1
InChIKeyMXCISPKJCZPIMV-IBGZPJMESA-N
XLogP4.25
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(6S)-6-[3-(3-chloro-4-fluorophenyl)-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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Related Compounds

4-[[(6S)-6-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid
CID 26744892
3-(4-chlorophenyl)-5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole
CID 26744844
(4-fluorophenyl)-[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 26745022
[(6S)-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-fluorophenyl)methanone
CID 26745054
(6S)-6-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 26745062
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
3-(3-chloro-4-fluorophenyl)-5-[(6S)-5-[(4-fluorophenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazole
CID 26761949
(6S)-6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 26761982
(6S)-6-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
CID 28961098
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
2-[(6S)-6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
CID 26745010
(4-fluorophenyl)-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 26745068

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-[3-(3-chloro-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-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic acid (CID 26761934) is 4-[[(6S)-6-[3-(3-chloro-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-(3-chloro-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-(3-chloro-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)c(Cl)c3)no2)cc1.
What is the InChIKey of 4-[[(6S)-6-[3-(3-chloro-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 MXCISPKJCZPIMV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17ClFN5O3/c23-15-7-14(5-6-16(15)24)20-27-21(32-28-20)19-8-17-18(26-11-25-17)10-29(19)9-12-1-3-13(4-2-12)22(30)31/h1-7,11,19H,8-10H2,(H,25,26)(H,30,31)/t19-/m0/s1.
What are the key properties of 4-[[(6S)-6-[3-(3-chloro-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-(3-chloro-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 453.86 g/mol, XLogP of 4.25, 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-(3-chloro-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 26761934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).