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SZESMGJXFACIQU-UHFFFAOYSA-N

C23H23BrF3N5O2S — CID 118112734

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCn1ncc(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1
InChIInChI=1S/C23H23BrF3N5O2S/c1-30-20(18(24)13-29-30)22(34)32-10-8-31(9-11-32)14-16-6-7-19(35-16)21(33)28-12-15-4-2-3-5-17(15)23(25,26)27/h2-7,13H,8-12,14H2,1H3,(H,28,33)
InChIKeySZESMGJXFACIQU-UHFFFAOYSA-N
MW570.44 g/mol
LogP4.15
Rot. Bonds6

About SZESMGJXFACIQU-UHFFFAOYSA-N

SZESMGJXFACIQU-UHFFFAOYSA-N (PubChem CID 118112734) has the molecular formula C23H23BrF3N5O2S and a molecular weight of 570.44 g/mol. Its IUPAC name is 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameSZESMGJXFACIQU-UHFFFAOYSA-N
PubChem CID118112734
Molecular FormulaC23H23BrF3N5O2S
Molecular Weight570.44 g/mol
Exact Mass569.07
IUPAC Name5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCn1ncc(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1
InChIInChI=1S/C23H23BrF3N5O2S/c1-30-20(18(24)13-29-30)22(34)32-10-8-31(9-11-32)14-16-6-7-19(35-16)21(33)28-12-15-4-2-3-5-17(15)23(25,26)27/h2-7,13H,8-12,14H2,1H3,(H,28,33)
InChIKeySZESMGJXFACIQU-UHFFFAOYSA-N
XLogP4.15
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of SZESMGJXFACIQU-UHFFFAOYSA-N?
The IUPAC name of SZESMGJXFACIQU-UHFFFAOYSA-N (CID 118112734) is 5-[[4-(4-bromo-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for SZESMGJXFACIQU-UHFFFAOYSA-N?
The canonical SMILES for SZESMGJXFACIQU-UHFFFAOYSA-N is Cn1ncc(Br)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1.
What is the InChIKey of SZESMGJXFACIQU-UHFFFAOYSA-N?
The InChIKey is SZESMGJXFACIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N5O2S/c1-30-20(18(24)13-29-30)22(34)32-10-8-31(9-11-32)14-16-6-7-19(35-16)21(33)28-12-15-4-2-3-5-17(15)23(25,26)27/h2-7,13H,8-12,14H2,1H3,(H,28,33).
What are the key properties of SZESMGJXFACIQU-UHFFFAOYSA-N?
SZESMGJXFACIQU-UHFFFAOYSA-N has a molecular weight of 570.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for SZESMGJXFACIQU-UHFFFAOYSA-N is sourced from PubChem (CID 118112734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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