3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid

C28H25F2N7O5 — CID 170187387

IUPAC3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid
SMILESC/C=C(\N=N\CC1=CC(F)=CC(C(=O)O)C1)c1cc(C(=O)NCC)cc(-c2cn(-c3cc(F)cc(C(=O)O)c3)nn2)n1
InChIInChI=1S/C28H25F2N7O5/c1-3-22(34-32-13-15-5-17(27(39)40)7-19(29)6-15)23-10-16(26(38)31-4-2)11-24(33-23)25-14-37(36-35-25)21-9-18(28(41)42)8-20(30)12-21/h3,6-12,14,17H,4-5,13H2,1-2H3,(H,31,38)(H,39,40)(H,41,42)/b22-3-,34-32+
InChIKeyIOJXFKYWSQMGHH-YDPSJETASA-N
MW577.55 g/mol
LogP4.61
Rot. Bonds10

About 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid

3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid (PubChem CID 170187387) has the molecular formula C28H25F2N7O5 and a molecular weight of 577.55 g/mol. Its IUPAC name is 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid
PubChem CID170187387
Molecular FormulaC28H25F2N7O5
Molecular Weight577.55 g/mol
Exact Mass577.19
IUPAC Name3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid
SMILESC/C=C(\N=N\CC1=CC(F)=CC(C(=O)O)C1)c1cc(C(=O)NCC)cc(-c2cn(-c3cc(F)cc(C(=O)O)c3)nn2)n1
InChIInChI=1S/C28H25F2N7O5/c1-3-22(34-32-13-15-5-17(27(39)40)7-19(29)6-15)23-10-16(26(38)31-4-2)11-24(33-23)25-14-37(36-35-25)21-9-18(28(41)42)8-20(30)12-21/h3,6-12,14,17H,4-5,13H2,1-2H3,(H,31,38)(H,39,40)(H,41,42)/b22-3-,34-32+
InChIKeyIOJXFKYWSQMGHH-YDPSJETASA-N
XLogP4.61
TPSA172.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid?
The IUPAC name of 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid (CID 170187387) is 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid is C/C=C(\N=N\CC1=CC(F)=CC(C(=O)O)C1)c1cc(C(=O)NCC)cc(-c2cn(-c3cc(F)cc(C(=O)O)c3)nn2)n1.
What is the InChIKey of 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid?
The InChIKey is IOJXFKYWSQMGHH-YDPSJETASA-N. The full InChI is InChI=1S/C28H25F2N7O5/c1-3-22(34-32-13-15-5-17(27(39)40)7-19(29)6-15)23-10-16(26(38)31-4-2)11-24(33-23)25-14-37(36-35-25)21-9-18(28(41)42)8-20(30)12-21/h3,6-12,14,17H,4-5,13H2,1-2H3,(H,31,38)(H,39,40)(H,41,42)/b22-3-,34-32+.
What are the key properties of 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid?
3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid has a molecular weight of 577.55 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[(Z)-1-[(5-carboxy-3-fluorocyclohexa-1,3-dien-1-yl)methyldiazenyl]prop-1-enyl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 170187387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).