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

C21H19F2N7O3 — CID 134454043

IUPACN-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)C1
InChIInChI=1S/C21H19F2N7O3/c1-2-32-13-5-12(6-13)30-9-15(19(29-30)18-14(22)3-4-17(23)28-18)26-20(31)16-10-33-21(27-16)11-7-24-25-8-11/h3-4,7-10,12-13H,2,5-6H2,1H3,(H,24,25)(H,26,31)
InChIKeyGHYMDAMOUXWEKT-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.59
Rot. Bonds7

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

N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 134454043) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID134454043
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC NameN-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESCCOC1CC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)C1
InChIInChI=1S/C21H19F2N7O3/c1-2-32-13-5-12(6-13)30-9-15(19(29-30)18-14(22)3-4-17(23)28-18)26-20(31)16-10-33-21(27-16)11-7-24-25-8-11/h3-4,7-10,12-13H,2,5-6H2,1H3,(H,24,25)(H,26,31)
InChIKeyGHYMDAMOUXWEKT-UHFFFAOYSA-N
XLogP3.59
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 134454043) is N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is CCOC1CC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(F)ccc3F)n2)C1.
What is the InChIKey of N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is GHYMDAMOUXWEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-2-32-13-5-12(6-13)30-9-15(19(29-30)18-14(22)3-4-17(23)28-18)26-20(31)16-10-33-21(27-16)11-7-24-25-8-11/h3-4,7-10,12-13H,2,5-6H2,1H3,(H,24,25)(H,26,31).
What are the key properties of N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
N-[3-(3,6-difluoro-2-pyridinyl)-1-(3-ethoxycyclobutyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134454043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).