2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid

C24H21FN4O2S — CID 24806129

IUPAC2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESCC(Nc1cc(-c2nc(SCC(=O)O)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C24H21FN4O2S/c1-15(16-5-3-2-4-6-16)27-20-13-18(11-12-26-20)23-22(17-7-9-19(25)10-8-17)28-24(29-23)32-14-21(30)31/h2-13,15H,14H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyKVOQSCQRKSCYNW-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.63
Rot. Bonds8

About 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid

2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 24806129) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID24806129
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESCC(Nc1cc(-c2nc(SCC(=O)O)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C24H21FN4O2S/c1-15(16-5-3-2-4-6-16)27-20-13-18(11-12-26-20)23-22(17-7-9-19(25)10-8-17)28-24(29-23)32-14-21(30)31/h2-13,15H,14H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyKVOQSCQRKSCYNW-UHFFFAOYSA-N
XLogP5.63
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 24806129) is 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid is CC(Nc1cc(-c2nc(SCC(=O)O)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is KVOQSCQRKSCYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-15(16-5-3-2-4-6-16)27-20-13-18(11-12-26-20)23-22(17-7-9-19(25)10-8-17)28-24(29-23)32-14-21(30)31/h2-13,15H,14H2,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 448.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-[2-(1-phenylethylamino)-4-pyridinyl]-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 24806129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).