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

C23H16F3N5O4 — CID 26745010

IUPAC2-[(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
SMILESO=C(O)c1ccccc1C(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C23H16F3N5O4/c24-23(25,26)13-7-5-12(6-8-13)19-29-20(35-30-19)18-9-16-17(28-11-27-16)10-31(18)21(32)14-3-1-2-4-15(14)22(33)34/h1-8,11,18H,9-10H2,(H,27,28)(H,33,34)/t18-/m0/s1
InChIKeyKPAXMJUPRZRROG-SFHVURJKSA-N
MW483.41 g/mol
LogP4.12
Rot. Bonds4

About 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

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 (PubChem CID 26745010) has the molecular formula C23H16F3N5O4 and a molecular weight of 483.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID26745010
Molecular FormulaC23H16F3N5O4
Molecular Weight483.41 g/mol
Exact Mass483.12
IUPAC Name2-[(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
SMILESO=C(O)c1ccccc1C(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C23H16F3N5O4/c24-23(25,26)13-7-5-12(6-8-13)19-29-20(35-30-19)18-9-16-17(28-11-27-16)10-31(18)21(32)14-3-1-2-4-15(14)22(33)34/h1-8,11,18H,9-10H2,(H,27,28)(H,33,34)/t18-/m0/s1
InChIKeyKPAXMJUPRZRROG-SFHVURJKSA-N
XLogP4.12
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
5-[(6S)-5-(cyclohexylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 26744774
(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)-N-(4-acetylphenyl)-6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 26745179
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
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
(6S)-N-(3-fluorophenyl)-6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 26745013
(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
2-[(6S)-6-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzoic acid
CID 26745072
4-oxo-4-[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]butanoic acid
CID 45783844
(S)-[1,1'-Biphenyl]-4-yl(6-(3-(m-tolyl)-1,2,4-oxadiazol-5-yl)-6,7-dihydro-1H-imidazo[4,5-c]pyridin-5(4H)-yl) Methanone
CID 25338824
ethyl 4-[[(6S)-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 25339070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccccc1C(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 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?
The InChIKey is KPAXMJUPRZRROG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H16F3N5O4/c24-23(25,26)13-7-5-12(6-8-13)19-29-20(35-30-19)18-9-16-17(28-11-27-16)10-31(18)21(32)14-3-1-2-4-15(14)22(33)34/h1-8,11,18H,9-10H2,(H,27,28)(H,33,34)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26745010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).