4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide

C20H25F3N4O2S — CID 58267334

IUPAC4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCCCn2nc(C(F)(F)F)c3c2CCCC3)c(C(N)=O)c1C
InChIInChI=1S/C20H25F3N4O2S/c1-11-12(2)30-19(16(11)18(24)29)25-15(28)9-5-6-10-27-14-8-4-3-7-13(14)17(26-27)20(21,22)23/h3-10H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyODVOIWOJULEOSX-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.37
Rot. Bonds7

About 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide

4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide (PubChem CID 58267334) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide
PubChem CID58267334
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Name4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)CCCCn2nc(C(F)(F)F)c3c2CCCC3)c(C(N)=O)c1C
InChIInChI=1S/C20H25F3N4O2S/c1-11-12(2)30-19(16(11)18(24)29)25-15(28)9-5-6-10-27-14-8-4-3-7-13(14)17(26-27)20(21,22)23/h3-10H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyODVOIWOJULEOSX-UHFFFAOYSA-N
XLogP4.37
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide (CID 58267334) is 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide is Cc1sc(NC(=O)CCCCn2nc(C(F)(F)F)c3c2CCCC3)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide?
The InChIKey is ODVOIWOJULEOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-11-12(2)30-19(16(11)18(24)29)25-15(28)9-5-6-10-27-14-8-4-3-7-13(14)17(26-27)20(21,22)23/h3-10H2,1-2H3,(H2,24,29)(H,25,28).
What are the key properties of 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide?
4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoylamino]thiophene-3-carboxamide is sourced from PubChem (CID 58267334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).