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

C23H23F2N7O3 — CID 134454054

IUPACN-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESCCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3cc(F)cc(F)n3)n2)CC1
InChIInChI=1S/C23H23F2N7O3/c1-2-34-16-5-3-15(4-6-16)32-11-18(21(31-32)17-7-14(24)8-20(25)28-17)29-22(33)19-12-35-23(30-19)13-9-26-27-10-13/h7-12,15-16H,2-6H2,1H3,(H,26,27)(H,29,33)
InChIKeyLQLLSIXQOHBUEV-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.37
Rot. Bonds7

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

N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 134454054) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID134454054
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC NameN-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESCCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3cc(F)cc(F)n3)n2)CC1
InChIInChI=1S/C23H23F2N7O3/c1-2-34-16-5-3-15(4-6-16)32-11-18(21(31-32)17-7-14(24)8-20(25)28-17)29-22(33)19-12-35-23(30-19)13-9-26-27-10-13/h7-12,15-16H,2-6H2,1H3,(H,26,27)(H,29,33)
InChIKeyLQLLSIXQOHBUEV-UHFFFAOYSA-N
XLogP4.37
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.37
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-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 134454054) is N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3cc(F)cc(F)n3)n2)CC1.
What is the InChIKey of N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is LQLLSIXQOHBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-2-34-16-5-3-15(4-6-16)32-11-18(21(31-32)17-7-14(24)8-20(25)28-17)29-22(33)19-12-35-23(30-19)13-9-26-27-10-13/h7-12,15-16H,2-6H2,1H3,(H,26,27)(H,29,33).
What are the key properties of N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134454054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).