1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C27H24F5N5O3S — CID 123286046

IUPAC1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESC#CCOc1ccc(F)cc1C1CC(c2csc(C3CCN(CC(=O)n4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C27H24F5N5O3S/c1-2-9-39-22-4-3-16(28)10-17(22)23-12-18(35-40-23)20-14-41-27(33-20)15-5-7-36(8-6-15)13-24(38)37-21(26(31)32)11-19(34-37)25(29)30/h1,3-4,10-11,14-15,23,25-26H,5-9,12-13H2
InChIKeyJFXDMGYHCUUVTP-UHFFFAOYSA-N
MW593.58 g/mol
LogP5.75
Rot. Bonds9

About 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 123286046) has the molecular formula C27H24F5N5O3S and a molecular weight of 593.58 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
PubChem CID123286046
Molecular FormulaC27H24F5N5O3S
Molecular Weight593.58 g/mol
Exact Mass593.15
IUPAC Name1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
SMILESC#CCOc1ccc(F)cc1C1CC(c2csc(C3CCN(CC(=O)n4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
InChIInChI=1S/C27H24F5N5O3S/c1-2-9-39-22-4-3-16(28)10-17(22)23-12-18(35-40-23)20-14-41-27(33-20)15-5-7-36(8-6-15)13-24(38)37-21(26(31)32)11-19(34-37)25(29)30/h1,3-4,10-11,14-15,23,25-26H,5-9,12-13H2
InChIKeyJFXDMGYHCUUVTP-UHFFFAOYSA-N
XLogP5.75
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 123286046) is 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is C#CCOc1ccc(F)cc1C1CC(c2csc(C3CCN(CC(=O)n4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is JFXDMGYHCUUVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N5O3S/c1-2-9-39-22-4-3-16(28)10-17(22)23-12-18(35-40-23)20-14-41-27(33-20)15-5-7-36(8-6-15)13-24(38)37-21(26(31)32)11-19(34-37)25(29)30/h1,3-4,10-11,14-15,23,25-26H,5-9,12-13H2.
What are the key properties of 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?
1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 593.58 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-[4-[4-[5-(5-fluoro-2-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123286046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).