N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid

C23H20F4N6O5 — CID 122638644

IUPACN-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1cccc(F)n1)c1ccc(-c2cn[nH]c2)o1.O=CO
InChIInChI=1S/C22H18F4N6O3.CH2O2/c23-19-3-1-2-15(29-19)20-16(10-32(31-20)13-6-14(7-13)34-11-22(24,25)26)30-21(33)18-5-4-17(35-18)12-8-27-28-9-12;2-1-3/h1-5,8-10,13-14H,6-7,11H2,(H,27,28)(H,30,33);1H,(H,2,3)
InChIKeyJIZLYKWMWHDJJM-UHFFFAOYSA-N
MW536.44 g/mol
LogP4.30
Rot. Bonds7

About N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid

N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid (PubChem CID 122638644) has the molecular formula C23H20F4N6O5 and a molecular weight of 536.44 g/mol. Its IUPAC name is N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid.

Molecular Properties

Compound NameN-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid
PubChem CID122638644
Molecular FormulaC23H20F4N6O5
Molecular Weight536.44 g/mol
Exact Mass536.14
IUPAC NameN-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1cccc(F)n1)c1ccc(-c2cn[nH]c2)o1.O=CO
InChIInChI=1S/C22H18F4N6O3.CH2O2/c23-19-3-1-2-15(29-19)20-16(10-32(31-20)13-6-14(7-13)34-11-22(24,25)26)30-21(33)18-5-4-17(35-18)12-8-27-28-9-12;2-1-3/h1-5,8-10,13-14H,6-7,11H2,(H,27,28)(H,30,33);1H,(H,2,3)
InChIKeyJIZLYKWMWHDJJM-UHFFFAOYSA-N
XLogP4.30
TPSA148.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid?
The IUPAC name of N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid (CID 122638644) is N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid.
What is the SMILES notation for N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid?
The canonical SMILES for N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid is O=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1cccc(F)n1)c1ccc(-c2cn[nH]c2)o1.O=CO.
What is the InChIKey of N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid?
The InChIKey is JIZLYKWMWHDJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O3.CH2O2/c23-19-3-1-2-15(29-19)20-16(10-32(31-20)13-6-14(7-13)34-11-22(24,25)26)30-21(33)18-5-4-17(35-18)12-8-27-28-9-12;2-1-3/h1-5,8-10,13-14H,6-7,11H2,(H,27,28)(H,30,33);1H,(H,2,3).
What are the key properties of N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid?
N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid has a molecular weight of 536.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;formic acid is sourced from PubChem (CID 122638644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).