4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C26H19ClFN5O4 — CID 86298144

IUPAC4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C26H19ClFN5O4/c27-19-6-3-7-21(22(19)28)33-14-20(30-31-33)25(35)32-13-12-15-4-1-2-5-18(15)23(32)24(34)29-17-10-8-16(9-11-17)26(36)37/h1-11,14,23H,12-13H2,(H,29,34)(H,36,37)
InChIKeyHRLKIYSEPAYSAH-UHFFFAOYSA-N
MW519.92 g/mol
LogP4.14
Rot. Bonds5

About 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 86298144) has the molecular formula C26H19ClFN5O4 and a molecular weight of 519.92 g/mol. Its IUPAC name is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID86298144
Molecular FormulaC26H19ClFN5O4
Molecular Weight519.92 g/mol
Exact Mass519.11
IUPAC Name4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1
InChIInChI=1S/C26H19ClFN5O4/c27-19-6-3-7-21(22(19)28)33-14-20(30-31-33)25(35)32-13-12-15-4-1-2-5-18(15)23(32)24(34)29-17-10-8-16(9-11-17)26(36)37/h1-11,14,23H,12-13H2,(H,29,34)(H,36,37)
InChIKeyHRLKIYSEPAYSAH-UHFFFAOYSA-N
XLogP4.14
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

US9738655, Example 211
CID 121348915
US9738655, Example 55
CID 121348942
US9738655, Example 11
CID 86295305
4-(2-(1-(3-Chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carbonyl)-5-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamido)benzoic acid
CID 86295306
US9738655, Example 15
CID 86295307
US9738655, Example 10
CID 86295514
US9738655, Example 44
CID 86295516
US9738655, Example 56
CID 86295725
US9738655, Example 59
CID 86295726
US9738655, Example 67
CID 86295728
US9738655, Example 6
CID 86298354
US9738655, Example 7
CID 86298355

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 86298144) is 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3ccccc3CCN2C(=O)c2cn(-c3cccc(Cl)c3F)nn2)cc1.
What is the InChIKey of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is HRLKIYSEPAYSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O4/c27-19-6-3-7-21(22(19)28)33-14-20(30-31-33)25(35)32-13-12-15-4-1-2-5-18(15)23(32)24(34)29-17-10-8-16(9-11-17)26(36)37/h1-11,14,23H,12-13H2,(H,29,34)(H,36,37).
What are the key properties of 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 519.92 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 86298144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).