4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid

C26H25F2N7O8S — CID 18335440

IUPAC4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid
SMILESCC(=O)Nc1cc(N(CCCC(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)cnn1-c1c(F)cc(S(=O)(=O)O)cc1F
InChIInChI=1S/C26H25F2N7O8S/c1-15(36)31-22-10-17(34(8-2-4-23(37)38)9-3-5-24(39)40)6-7-21(22)32-33-26-16(13-29)14-30-35(26)25-19(27)11-18(12-20(25)28)44(41,42)43/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,31,36)(H,37,38)(H,39,40)(H,41,42,43)/b33-32+
InChIKeyROKWRJCQJQPNNO-ULIFNZDWSA-N
MW633.59 g/mol
LogP4.18
Rot. Bonds14

About 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid

4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid (PubChem CID 18335440) has the molecular formula C26H25F2N7O8S and a molecular weight of 633.59 g/mol. Its IUPAC name is 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid
PubChem CID18335440
Molecular FormulaC26H25F2N7O8S
Molecular Weight633.59 g/mol
Exact Mass633.15
IUPAC Name4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid
SMILESCC(=O)Nc1cc(N(CCCC(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)cnn1-c1c(F)cc(S(=O)(=O)O)cc1F
InChIInChI=1S/C26H25F2N7O8S/c1-15(36)31-22-10-17(34(8-2-4-23(37)38)9-3-5-24(39)40)6-7-21(22)32-33-26-16(13-29)14-30-35(26)25-19(27)11-18(12-20(25)28)44(41,42)43/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,31,36)(H,37,38)(H,39,40)(H,41,42,43)/b33-32+
InChIKeyROKWRJCQJQPNNO-ULIFNZDWSA-N
XLogP4.18
TPSA227.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.59
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid?
The IUPAC name of 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid (CID 18335440) is 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid.
What is the SMILES notation for 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid?
The canonical SMILES for 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid is CC(=O)Nc1cc(N(CCCC(=O)O)CCCC(=O)O)ccc1/N=N/c1c(C#N)cnn1-c1c(F)cc(S(=O)(=O)O)cc1F.
What is the InChIKey of 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid?
The InChIKey is ROKWRJCQJQPNNO-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H25F2N7O8S/c1-15(36)31-22-10-17(34(8-2-4-23(37)38)9-3-5-24(39)40)6-7-21(22)32-33-26-16(13-29)14-30-35(26)25-19(27)11-18(12-20(25)28)44(41,42)43/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,31,36)(H,37,38)(H,39,40)(H,41,42,43)/b33-32+.
What are the key properties of 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid?
4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid has a molecular weight of 633.59 g/mol, XLogP of 4.18, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-N-(3-carboxypropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfophenyl)pyrazol-5-yl]diazenyl]anilino]butanoic acid is sourced from PubChem (CID 18335440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).