5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid

C26H25F3N6O4 — CID 122638816

IUPAC5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cn(C2CCC2)nc1-c1ccccn1)c1ccc(-c2cnn(C3CCC3)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N6O2.C2HF3O2/c31-24(22-11-10-21(32-22)16-13-26-29(14-16)17-5-3-6-17)27-20-15-30(18-7-4-8-18)28-23(20)19-9-1-2-12-25-19;3-2(4,5)1(6)7/h1-2,9-15,17-18H,3-8H2,(H,27,31);(H,6,7)
InChIKeyIJKUPFSVWRJYBX-UHFFFAOYSA-N
MW542.52 g/mol
LogP5.74
Rot. Bonds6

About 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid

5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122638816) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122638816
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cn(C2CCC2)nc1-c1ccccn1)c1ccc(-c2cnn(C3CCC3)c2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N6O2.C2HF3O2/c31-24(22-11-10-21(32-22)16-13-26-29(14-16)17-5-3-6-17)27-20-15-30(18-7-4-8-18)28-23(20)19-9-1-2-12-25-19;3-2(4,5)1(6)7/h1-2,9-15,17-18H,3-8H2,(H,27,31);(H,6,7)
InChIKeyIJKUPFSVWRJYBX-UHFFFAOYSA-N
XLogP5.74
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 122638816) is 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cn(C2CCC2)nc1-c1ccccn1)c1ccc(-c2cnn(C3CCC3)c2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IJKUPFSVWRJYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C2HF3O2/c31-24(22-11-10-21(32-22)16-13-26-29(14-16)17-5-3-6-17)27-20-15-30(18-7-4-8-18)28-23(20)19-9-1-2-12-25-19;3-2(4,5)1(6)7/h1-2,9-15,17-18H,3-8H2,(H,27,31);(H,6,7).
What are the key properties of 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclobutylpyrazol-4-yl)-N-(1-cyclobutyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122638816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).