2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C27H23F6N5O3S — CID 71510469

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 71510469) has the molecular formula C27H23F6N5O3S and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 71510469
• Molecular Formula: C27H23F6N5O3S
• Molecular Weight: 611.57 g/mol
• Exact Mass: 611.14
• IUPAC Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: C#CCOc1ccc(F)c(C2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)F)cc5C(F)F)CC4)n3)=NO2)c1F
• InChI: InChI=1S/C27H23F6N5O3S/c1-2-9-40-20-4-3-15(28)23(24(20)29)21-11-16(36-41-21)18-13-42-27(34-18)14-5-7-37(8-6-14)22(39)12-38-19(26(32)33)10-17(35-38)25(30)31/h1,3-4,10,13-14,21,25-26H,5-9,11-12H2
• InChIKey: NXVPNHZGYRUBHU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 81.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 71510469) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-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 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is C#CCOc1ccc(F)c(C2CC(c3csc(C4CCN(C(=O)Cn5nc(C(F)F)cc5C(F)F)CC4)n3)=NO2)c1F.

What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is NXVPNHZGYRUBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N5O3S/c1-2-9-40-20-4-3-15(28)23(24(20)29)21-11-16(36-41-21)18-13-42-27(34-18)14-5-7-37(8-6-14)22(39)12-38-19(26(32)33)10-17(35-38)25(30)31/h1,3-4,10,13-14,21,25-26H,5-9,11-12H2.

What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-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 611.57 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[5-(2,6-difluoro-3-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 71510469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).