4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

C25H21ClFN7O2S — CID 145006284

IUPAC4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
SMILES[H]/N=C/N(/N=N/[H])c1ccc(Cl)cc1-c1ccc(C(CC2CC2)c2ncc(-c3csc(C(=O)O)c3F)[nH]2)nc1
InChIInChI=1S/C25H21ClFN7O2S/c26-15-4-6-21(34(12-28)33-29)16(8-15)14-3-5-19(30-9-14)17(7-13-1-2-13)24-31-10-20(32-24)18-11-37-23(22(18)27)25(35)36/h3-6,8-13,17,28-29H,1-2,7H2,(H,31,32)(H,35,36)/b28-12+,33-29+
InChIKeyAAPRHZDGTMUELW-KJDBRYMZSA-N
MW538.01 g/mol
LogP6.98
Rot. Bonds10

About 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid

4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 145006284) has the molecular formula C25H21ClFN7O2S and a molecular weight of 538.01 g/mol. Its IUPAC name is 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID145006284
Molecular FormulaC25H21ClFN7O2S
Molecular Weight538.01 g/mol
Exact Mass537.11
IUPAC Name4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
SMILES[H]/N=C/N(/N=N/[H])c1ccc(Cl)cc1-c1ccc(C(CC2CC2)c2ncc(-c3csc(C(=O)O)c3F)[nH]2)nc1
InChIInChI=1S/C25H21ClFN7O2S/c26-15-4-6-21(34(12-28)33-29)16(8-15)14-3-5-19(30-9-14)17(7-13-1-2-13)24-31-10-20(32-24)18-11-37-23(22(18)27)25(35)36/h3-6,8-13,17,28-29H,1-2,7H2,(H,31,32)(H,35,36)/b28-12+,33-29+
InChIKeyAAPRHZDGTMUELW-KJDBRYMZSA-N
XLogP6.98
TPSA142.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid (CID 145006284) is 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is [H]/N=C/N(/N=N/[H])c1ccc(Cl)cc1-c1ccc(C(CC2CC2)c2ncc(-c3csc(C(=O)O)c3F)[nH]2)nc1.
What is the InChIKey of 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is AAPRHZDGTMUELW-KJDBRYMZSA-N. The full InChI is InChI=1S/C25H21ClFN7O2S/c26-15-4-6-21(34(12-28)33-29)16(8-15)14-3-5-19(30-9-14)17(7-13-1-2-13)24-31-10-20(32-24)18-11-37-23(22(18)27)25(35)36/h3-6,8-13,17,28-29H,1-2,7H2,(H,31,32)(H,35,36)/b28-12+,33-29+.
What are the key properties of 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid?
4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 538.01 g/mol, XLogP of 6.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[5-[5-chloro-2-[diazenyl(methanimidoyl)amino]phenyl]-2-pyridinyl]-2-cyclopropylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 145006284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).