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YBIBCOBPOUTJJM-UHFFFAOYSA-N

C26H24F3N5O2S — CID 118112650

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

IUPAC5-[[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cnn4ccccc34)CC2)s1
InChIInChI=1S/C26H24F3N5O2S/c27-26(28,29)21-6-2-1-5-18(21)15-30-24(35)23-9-8-19(37-23)17-32-11-13-33(14-12-32)25(36)20-16-31-34-10-4-3-7-22(20)34/h1-10,16H,11-15,17H2,(H,30,35)
InChIKeyYBIBCOBPOUTJJM-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.30
Rot. Bonds6

About YBIBCOBPOUTJJM-UHFFFAOYSA-N

YBIBCOBPOUTJJM-UHFFFAOYSA-N (PubChem CID 118112650) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 5-[[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameYBIBCOBPOUTJJM-UHFFFAOYSA-N
PubChem CID118112650
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Name5-[[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cnn4ccccc34)CC2)s1
InChIInChI=1S/C26H24F3N5O2S/c27-26(28,29)21-6-2-1-5-18(21)15-30-24(35)23-9-8-19(37-23)17-32-11-13-33(14-12-32)25(36)20-16-31-34-10-4-3-7-22(20)34/h1-10,16H,11-15,17H2,(H,30,35)
InChIKeyYBIBCOBPOUTJJM-UHFFFAOYSA-N
XLogP4.30
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of YBIBCOBPOUTJJM-UHFFFAOYSA-N?
The IUPAC name of YBIBCOBPOUTJJM-UHFFFAOYSA-N (CID 118112650) is 5-[[4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for YBIBCOBPOUTJJM-UHFFFAOYSA-N?
The canonical SMILES for YBIBCOBPOUTJJM-UHFFFAOYSA-N is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3cnn4ccccc34)CC2)s1.
What is the InChIKey of YBIBCOBPOUTJJM-UHFFFAOYSA-N?
The InChIKey is YBIBCOBPOUTJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c27-26(28,29)21-6-2-1-5-18(21)15-30-24(35)23-9-8-19(37-23)17-32-11-13-33(14-12-32)25(36)20-16-31-34-10-4-3-7-22(20)34/h1-10,16H,11-15,17H2,(H,30,35).
What are the key properties of YBIBCOBPOUTJJM-UHFFFAOYSA-N?
YBIBCOBPOUTJJM-UHFFFAOYSA-N has a molecular weight of 527.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for YBIBCOBPOUTJJM-UHFFFAOYSA-N is sourced from PubChem (CID 118112650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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