N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

C26H28F2N8O3 — CID 134454050

IUPACN-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(C2CCC(N3CCOCC3)CC2)nc1-c1cccc(C(F)F)n1)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/C26H28F2N8O3/c27-24(28)20-3-1-2-19(31-20)23-21(32-25(37)22-15-39-26(33-22)16-12-29-30-13-16)14-36(34-23)18-6-4-17(5-7-18)35-8-10-38-11-9-35/h1-3,12-15,17-18,24H,4-11H2,(H,29,30)(H,32,37)
InChIKeyIFYGRKPGACANKA-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.33
Rot. Bonds7

About N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 134454050) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
PubChem CID134454050
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC NameN-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cn(C2CCC(N3CCOCC3)CC2)nc1-c1cccc(C(F)F)n1)c1coc(-c2cn[nH]c2)n1
InChIInChI=1S/C26H28F2N8O3/c27-24(28)20-3-1-2-19(31-20)23-21(32-25(37)22-15-39-26(33-22)16-12-29-30-13-16)14-36(34-23)18-6-4-17(5-7-18)35-8-10-38-11-9-35/h1-3,12-15,17-18,24H,4-11H2,(H,29,30)(H,32,37)
InChIKeyIFYGRKPGACANKA-UHFFFAOYSA-N
XLogP4.33
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 134454050) is N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is O=C(Nc1cn(C2CCC(N3CCOCC3)CC2)nc1-c1cccc(C(F)F)n1)c1coc(-c2cn[nH]c2)n1.
What is the InChIKey of N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is IFYGRKPGACANKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3/c27-24(28)20-3-1-2-19(31-20)23-21(32-25(37)22-15-39-26(33-22)16-12-29-30-13-16)14-36(34-23)18-6-4-17(5-7-18)35-8-10-38-11-9-35/h1-3,12-15,17-18,24H,4-11H2,(H,29,30)(H,32,37).
What are the key properties of N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?
N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethyl)-2-pyridinyl]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134454050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).