N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

C19H17F2N7O3 — CID 122638725

IUPACN-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(CCOCC(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/C19H17F2N7O3/c20-16(21)11-30-6-5-28-9-14(17(27-28)13-3-1-2-4-22-13)25-18(29)15-10-31-19(26-15)12-7-23-24-8-12/h1-4,7-10,16H,5-6,11H2,(H,23,24)(H,25,29)
InChIKeyPGSLROUNHVVHSJ-UHFFFAOYSA-N
MW429.39 g/mol
LogP2.86
Rot. Bonds9

About N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 122638725) has the molecular formula C19H17F2N7O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID122638725
Molecular FormulaC19H17F2N7O3
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC NameN-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(CCOCC(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/C19H17F2N7O3/c20-16(21)11-30-6-5-28-9-14(17(27-28)13-3-1-2-4-22-13)25-18(29)15-10-31-19(26-15)12-7-23-24-8-12/h1-4,7-10,16H,5-6,11H2,(H,23,24)(H,25,29)
InChIKeyPGSLROUNHVVHSJ-UHFFFAOYSA-N
XLogP2.86
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 122638725) is N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is O=C(Nc1cn(CCOCC(F)F)nc1-c1ccccn1)c1coc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is PGSLROUNHVVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N7O3/c20-16(21)11-30-6-5-28-9-14(17(27-28)13-3-1-2-4-22-13)25-18(29)15-10-31-19(26-15)12-7-23-24-8-12/h1-4,7-10,16H,5-6,11H2,(H,23,24)(H,25,29).
What are the key properties of N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 429.39 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,2-difluoroethoxy)ethyl]-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 122638725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).