5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)

C23H20F6N6O5 — CID 154924342

IUPAC5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2ccc(-c3nc(-c4c(C)ncc5c4CCNC5)no3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6O.2C2HF3O2/c1-10-17(14-5-6-20-8-13(14)9-21-10)18-24-19(26-25-18)12-3-4-15-16(7-12)23-11(2)22-15;2*3-2(4,5)1(6)7/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,22,23);2*(H,6,7)
InChIKeyYZPOSWZIOIEFBA-UHFFFAOYSA-N
MW574.44 g/mol
LogP4.20
Rot. Bonds2

About 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)

5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924342) has the molecular formula C23H20F6N6O5 and a molecular weight of 574.44 g/mol. Its IUPAC name is 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924342
Molecular FormulaC23H20F6N6O5
Molecular Weight574.44 g/mol
Exact Mass574.14
IUPAC Name5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2ccc(-c3nc(-c4c(C)ncc5c4CCNC5)no3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N6O.2C2HF3O2/c1-10-17(14-5-6-20-8-13(14)9-21-10)18-24-19(26-25-18)12-3-4-15-16(7-12)23-11(2)22-15;2*3-2(4,5)1(6)7/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,22,23);2*(H,6,7)
InChIKeyYZPOSWZIOIEFBA-UHFFFAOYSA-N
XLogP4.20
TPSA167.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.44
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-(6-methyl-3-pyridinyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154888025
5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154892049
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154925081
3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 28871798
5-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154889638
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 28956775
5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597891
5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597758
5-(3,5-dimethylfuran-2-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597894
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 166597832
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 166597730
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazole
CID 28729734

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) (CID 154924342) is 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc2ccc(-c3nc(-c4c(C)ncc5c4CCNC5)no3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YZPOSWZIOIEFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O.2C2HF3O2/c1-10-17(14-5-6-20-8-13(14)9-21-10)18-24-19(26-25-18)12-3-4-15-16(7-12)23-11(2)22-15;2*3-2(4,5)1(6)7/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,22,23);2*(H,6,7).
What are the key properties of 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)?
5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-3H-benzimidazol-5-yl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).