N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide

C22H21FN6O3 — CID 122638633

IUPACN-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3cccc(F)n3)n2)C1
InChIInChI=1S/C22H21FN6O3/c1-2-31-15-8-14(9-15)29-12-17(21(28-29)16-4-3-5-20(23)26-16)27-22(30)19-7-6-18(32-19)13-10-24-25-11-13/h3-7,10-12,14-15H,2,8-9H2,1H3,(H,24,25)(H,27,30)
InChIKeyNVUSANBUDPJISF-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.06
Rot. Bonds7

About N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide

N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (PubChem CID 122638633) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
PubChem CID122638633
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC NameN-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3cccc(F)n3)n2)C1
InChIInChI=1S/C22H21FN6O3/c1-2-31-15-8-14(9-15)29-12-17(21(28-29)16-4-3-5-20(23)26-16)27-22(30)19-7-6-18(32-19)13-10-24-25-11-13/h3-7,10-12,14-15H,2,8-9H2,1H3,(H,24,25)(H,27,30)
InChIKeyNVUSANBUDPJISF-UHFFFAOYSA-N
XLogP4.06
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (CID 122638633) is N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The canonical SMILES for N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is CCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3cccc(F)n3)n2)C1.
What is the InChIKey of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The InChIKey is NVUSANBUDPJISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-2-31-15-8-14(9-15)29-12-17(21(28-29)16-4-3-5-20(23)26-16)27-22(30)19-7-6-18(32-19)13-10-24-25-11-13/h3-7,10-12,14-15H,2,8-9H2,1H3,(H,24,25)(H,27,30).
What are the key properties of N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 122638633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).