3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid

C25H26F4N4O4S — CID 10437642

IUPAC3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1nnc(CCCc2ccc3c(n2)NCCC3)s1)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2S.C2HF3O2/c24-18-9-6-15(7-10-18)17(14-22(29)30)13-21-28-27-20(31-21)5-1-4-19-11-8-16-3-2-12-25-23(16)26-19;3-2(4,5)1(6)7/h6-11,17H,1-5,12-14H2,(H,25,26)(H,29,30);(H,6,7)
InChIKeyROQBCZBWPYSART-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.04
Rot. Bonds9

About 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid

3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10437642) has the molecular formula C25H26F4N4O4S and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10437642
Molecular FormulaC25H26F4N4O4S
Molecular Weight554.57 g/mol
Exact Mass554.16
IUPAC Name3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(Cc1nnc(CCCc2ccc3c(n2)NCCC3)s1)c1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2S.C2HF3O2/c24-18-9-6-15(7-10-18)17(14-22(29)30)13-21-28-27-20(31-21)5-1-4-19-11-8-16-3-2-12-25-23(16)26-19;3-2(4,5)1(6)7/h6-11,17H,1-5,12-14H2,(H,25,26)(H,29,30);(H,6,7)
InChIKeyROQBCZBWPYSART-UHFFFAOYSA-N
XLogP5.04
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10437642) is 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(Cc1nnc(CCCc2ccc3c(n2)NCCC3)s1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ROQBCZBWPYSART-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S.C2HF3O2/c24-18-9-6-15(7-10-18)17(14-22(29)30)13-21-28-27-20(31-21)5-1-4-19-11-8-16-3-2-12-25-23(16)26-19;3-2(4,5)1(6)7/h6-11,17H,1-5,12-14H2,(H,25,26)(H,29,30);(H,6,7).
What are the key properties of 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 554.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10437642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).