5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide

C19H18BrFN4O2S — CID 55830958

IUPAC5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1c(C(C)NC(=O)CNC(=O)c2ccc(Br)s2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18BrFN4O2S/c1-11(24-18(26)10-22-19(27)16-7-8-17(20)28-16)15-9-23-25(12(15)2)14-5-3-13(21)4-6-14/h3-9,11H,10H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyZJOHYUMBHQMFEE-UHFFFAOYSA-N
MW465.35 g/mol
LogP3.75
Rot. Bonds6

About 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 55830958) has the molecular formula C19H18BrFN4O2S and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID55830958
Molecular FormulaC19H18BrFN4O2S
Molecular Weight465.35 g/mol
Exact Mass464.03
IUPAC Name5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1c(C(C)NC(=O)CNC(=O)c2ccc(Br)s2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H18BrFN4O2S/c1-11(24-18(26)10-22-19(27)16-7-8-17(20)28-16)15-9-23-25(12(15)2)14-5-3-13(21)4-6-14/h3-9,11H,10H2,1-2H3,(H,22,27)(H,24,26)
InChIKeyZJOHYUMBHQMFEE-UHFFFAOYSA-N
XLogP3.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide (CID 55830958) is 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide is Cc1c(C(C)NC(=O)CNC(=O)c2ccc(Br)s2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ZJOHYUMBHQMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2S/c1-11(24-18(26)10-22-19(27)16-7-8-17(20)28-16)15-9-23-25(12(15)2)14-5-3-13(21)4-6-14/h3-9,11H,10H2,1-2H3,(H,22,27)(H,24,26).
What are the key properties of 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 465.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55830958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).