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

C27H24F5N5O3S — CID 118025077

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2-fluoro-6-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-[(5R)-5-(2-fluoro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 118025077) has the molecular formula C27H24F5N5O3S and a molecular weight of 593.58 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2-fluoro-6-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-[(5R)-5-(2-fluoro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 118025077
• Molecular Formula: C27H24F5N5O3S
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2-fluoro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: C#CCOc1cccc(F)c1[C@H]1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1
• InChI: InChI=1S/C27H24F5N5O3S/c1-2-10-39-21-5-3-4-16(28)24(21)22-12-17(35-40-22)19-14-41-27(33-19)15-6-8-36(9-7-15)23(38)13-37-20(26(31)32)11-18(34-37)25(29)30/h1,3-5,11,14-15,22,25-26H,6-10,12-13H2/t22-/m1/s1
• InChIKey: GTMYWKGCPXOUDI-JOCHJYFZSA-N
• XLogP: 5.64
• TPSA: 81.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	5.64
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-[(5R)-5-(2-fluoro-6-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-[(5R)-5-(2-fluoro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 118025077) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2-fluoro-6-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-[(5R)-5-(2-fluoro-6-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-[(5R)-5-(2-fluoro-6-prop-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is C#CCOc1cccc(F)c1[C@H]1CC(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)=NO1.

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

The InChIKey is GTMYWKGCPXOUDI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24F5N5O3S/c1-2-10-39-21-5-3-4-16(28)24(21)22-12-17(35-40-22)19-14-41-27(33-19)15-6-8-36(9-7-15)23(38)13-37-20(26(31)32)11-18(34-37)25(29)30/h1,3-5,11,14-15,22,25-26H,6-10,12-13H2/t22-/m1/s1.

What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[4-[(5R)-5-(2-fluoro-6-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-[(5R)-5-(2-fluoro-6-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 5.64, 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-[(5R)-5-(2-fluoro-6-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 118025077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).