5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid

C23H19F2N3O4 — CID 154362658

IUPAC5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2ccc(C#Cc3cc(F)cc(F)c3)cc2)n1C(=O)O
InChIInChI=1S/C23H19F2N3O4/c1-23(2,3)32-21(29)27-20-26-13-19(28(20)22(30)31)16-8-6-14(7-9-16)4-5-15-10-17(24)12-18(25)11-15/h6-13H,1-3H3,(H,30,31)(H,26,27,29)
InChIKeyNINZTLNQIADJSY-UHFFFAOYSA-N
MW439.42 g/mol
LogP5.10
Rot. Bonds2

About 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid

5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid (PubChem CID 154362658) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid
PubChem CID154362658
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2ccc(C#Cc3cc(F)cc(F)c3)cc2)n1C(=O)O
InChIInChI=1S/C23H19F2N3O4/c1-23(2,3)32-21(29)27-20-26-13-19(28(20)22(30)31)16-8-6-14(7-9-16)4-5-15-10-17(24)12-18(25)11-15/h6-13H,1-3H3,(H,30,31)(H,26,27,29)
InChIKeyNINZTLNQIADJSY-UHFFFAOYSA-N
XLogP5.10
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-5-(4-iodophenyl)imidazole-1-carboxylate;tert-butyl 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylate
CID 161475367
tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate
CID 68895862
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
CID 174419990
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
tert-butyl N-[5-(2,5-dimethylpyrazol-3-yl)-2-pyridinyl]carbamate
CID 171682426
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
tert-butyl N-(5-methyl-1-tritylimidazol-2-yl)carbamate
CID 140999725
tert-butyl N-[5-(hydroxymethyl)-1-methylimidazol-2-yl]carbamate
CID 146287930
tert-butyl N-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080651
benzoic acid;2-bromo-1-phenylethanone;tert-butyl 2-amino-5-phenylimidazole-1-carboxylate;tert-butyl N-(diaminomethylidene)carbamate;tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylimidazole-1-carboxylate;iodomethane
CID 158801774

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid?
The IUPAC name of 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid (CID 154362658) is 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid?
The canonical SMILES for 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid is CC(C)(C)OC(=O)Nc1ncc(-c2ccc(C#Cc3cc(F)cc(F)c3)cc2)n1C(=O)O.
What is the InChIKey of 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid?
The InChIKey is NINZTLNQIADJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-23(2,3)32-21(29)27-20-26-13-19(28(20)22(30)31)16-8-6-14(7-9-16)4-5-15-10-17(24)12-18(25)11-15/h6-13H,1-3H3,(H,30,31)(H,26,27,29).
What are the key properties of 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid?
5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid has a molecular weight of 439.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid is sourced from PubChem (CID 154362658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).