2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)

C23H23F9N6O7S — CID 155840103

IUPAC2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2Cc3ncn(C)c3C(COCc3cccnc3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.3C2HF3O2/c1-12-20-21-17(25-12)23-7-14(16-15(8-23)19-11-22(16)2)10-24-9-13-4-3-5-18-6-13;3*3-2(4,5)1(6)7/h3-6,11,14H,7-10H2,1-2H3;3*(H,6,7)
InChIKeyRNSDQQJWWCJVSY-UHFFFAOYSA-N
MW698.52 g/mol
LogP4.20
Rot. Bonds5

About 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)

2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155840103) has the molecular formula C23H23F9N6O7S and a molecular weight of 698.52 g/mol. Its IUPAC name is 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID155840103
Molecular FormulaC23H23F9N6O7S
Molecular Weight698.52 g/mol
Exact Mass698.12
IUPAC Name2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2Cc3ncn(C)c3C(COCc3cccnc3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.3C2HF3O2/c1-12-20-21-17(25-12)23-7-14(16-15(8-23)19-11-22(16)2)10-24-9-13-4-3-5-18-6-13;3*3-2(4,5)1(6)7/h3-6,11,14H,7-10H2,1-2H3;3*(H,6,7)
InChIKeyRNSDQQJWWCJVSY-UHFFFAOYSA-N
XLogP4.20
TPSA180.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) (CID 155840103) is 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) is Cc1nnc(N2Cc3ncn(C)c3C(COCc3cccnc3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RNSDQQJWWCJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS.3C2HF3O2/c1-12-20-21-17(25-12)23-7-14(16-15(8-23)19-11-22(16)2)10-24-9-13-4-3-5-18-6-13;3*3-2(4,5)1(6)7/h3-6,11,14H,7-10H2,1-2H3;3*(H,6,7).
What are the key properties of 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid)?
2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 698.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-methyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1,3,4-thiadiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).