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

C22H18F4N6O3 — CID 122638641

IUPACN-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ncccc1F)c1ccc(-c2cn[nH]c2)o1
InChIInChI=1S/C22H18F4N6O3/c23-15-2-1-5-27-19(15)20-16(10-32(31-20)13-6-14(7-13)34-11-22(24,25)26)30-21(33)18-4-3-17(35-18)12-8-28-29-9-12/h1-5,8-10,13-14H,6-7,11H2,(H,28,29)(H,30,33)
InChIKeyKAEXUKRUTVZDMP-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.60
Rot. Bonds7

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

N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (PubChem CID 122638641) has the molecular formula C22H18F4N6O3 and a molecular weight of 490.42 g/mol. Its IUPAC name is N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
PubChem CID122638641
Molecular FormulaC22H18F4N6O3
Molecular Weight490.42 g/mol
Exact Mass490.14
IUPAC NameN-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESO=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ncccc1F)c1ccc(-c2cn[nH]c2)o1
InChIInChI=1S/C22H18F4N6O3/c23-15-2-1-5-27-19(15)20-16(10-32(31-20)13-6-14(7-13)34-11-22(24,25)26)30-21(33)18-4-3-17(35-18)12-8-28-29-9-12/h1-5,8-10,13-14H,6-7,11H2,(H,28,29)(H,30,33)
InChIKeyKAEXUKRUTVZDMP-UHFFFAOYSA-N
XLogP4.60
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The IUPAC name of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (CID 122638641) is N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The canonical SMILES for N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is O=C(Nc1cn(C2CC(OCC(F)(F)F)C2)nc1-c1ncccc1F)c1ccc(-c2cn[nH]c2)o1.
What is the InChIKey of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The InChIKey is KAEXUKRUTVZDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O3/c23-15-2-1-5-27-19(15)20-16(10-32(31-20)13-6-14(7-13)34-11-22(24,25)26)30-21(33)18-4-3-17(35-18)12-8-28-29-9-12/h1-5,8-10,13-14H,6-7,11H2,(H,28,29)(H,30,33).
What are the key properties of N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide has a molecular weight of 490.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-2-pyridinyl)-1-[3-(2,2,2-trifluoroethoxy)cyclobutyl]pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 122638641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).