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

C22H20F2N6O3 — CID 122638662

IUPACN-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3nc(F)ccc3F)n2)C1
InChIInChI=1S/C22H20F2N6O3/c1-2-32-14-7-13(8-14)30-11-16(21(29-30)20-15(23)3-6-19(24)28-20)27-22(31)18-5-4-17(33-18)12-9-25-26-10-12/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,25,26)(H,27,31)
InChIKeyMLGLYTLOWAEPLL-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.20
Rot. Bonds7

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

N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (PubChem CID 122638662) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
PubChem CID122638662
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3nc(F)ccc3F)n2)C1
InChIInChI=1S/C22H20F2N6O3/c1-2-32-14-7-13(8-14)30-11-16(21(29-30)20-15(23)3-6-19(24)28-20)27-22(31)18-5-4-17(33-18)12-9-25-26-10-12/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,25,26)(H,27,31)
InChIKeyMLGLYTLOWAEPLL-UHFFFAOYSA-N
XLogP4.20
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.20
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-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide (CID 122638662) is N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The canonical SMILES for N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is CCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3nc(F)ccc3F)n2)C1.
What is the InChIKey of N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
The InChIKey is MLGLYTLOWAEPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-2-32-14-7-13(8-14)30-11-16(21(29-30)20-15(23)3-6-19(24)28-20)27-22(31)18-5-4-17(33-18)12-9-25-26-10-12/h3-6,9-11,13-14H,2,7-8H2,1H3,(H,25,26)(H,27,31).
What are the key properties of N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide?
N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 122638662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).