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

C23H21F3N6O5 — CID 122638654

IUPACformic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ccccn1)c1ccc(-c2cn[nH]c2)o1.O=CO
InChIInChI=1S/C22H19F3N6O3.CH2O2/c23-22(24,25)12-33-15-7-14(8-15)31-11-17(20(30-31)16-3-1-2-6-26-16)29-21(32)19-5-4-18(34-19)13-9-27-28-10-13;2-1-3/h1-6,9-11,14-15H,7-8,12H2,(H,27,28)(H,29,32);1H,(H,2,3)
InChIKeySBNPVBLJDOZXOD-UHFFFAOYSA-N
MW518.45 g/mol
LogP4.16
Rot. Bonds7

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

formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 122638654) has the molecular formula C23H21F3N6O5 and a molecular weight of 518.45 g/mol. Its IUPAC name is formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Nameformic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID122638654
Molecular FormulaC23H21F3N6O5
Molecular Weight518.45 g/mol
Exact Mass518.15
IUPAC Nameformic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ccccn1)c1ccc(-c2cn[nH]c2)o1.O=CO
InChIInChI=1S/C22H19F3N6O3.CH2O2/c23-22(24,25)12-33-15-7-14(8-15)31-11-17(20(30-31)16-3-1-2-6-26-16)29-21(32)19-5-4-18(34-19)13-9-27-28-10-13;2-1-3/h1-6,9-11,14-15H,7-8,12H2,(H,27,28)(H,29,32);1H,(H,2,3)
InChIKeySBNPVBLJDOZXOD-UHFFFAOYSA-N
XLogP4.16
TPSA148.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide (CID 122638654) is formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ccccn1)c1ccc(-c2cn[nH]c2)o1.O=CO.
What is the InChIKey of formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is SBNPVBLJDOZXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3.CH2O2/c23-22(24,25)12-33-15-7-14(8-15)31-11-17(20(30-31)16-3-1-2-6-26-16)29-21(32)19-5-4-18(34-19)13-9-27-28-10-13;2-1-3/h1-6,9-11,14-15H,7-8,12H2,(H,27,28)(H,29,32);1H,(H,2,3).
What are the key properties of formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide?
formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 518.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 122638654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).