4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one

C28H24F5N5O4S — CID 151043664

About 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one

4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one (PubChem CID 151043664) has the molecular formula C28H24F5N5O4S and a molecular weight of 621.59 g/mol. Its IUPAC name is 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one.

Molecular Properties

• Compound Name: 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one
• PubChem CID: 151043664
• Molecular Formula: C28H24F5N5O4S
• Molecular Weight: 621.59 g/mol
• Exact Mass: 621.15
• IUPAC Name: 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one
• SMILES: C#CCOc1cccc(F)c1C1(O)NC=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)C1=O
• InChI: InChI=1S/C28H24F5N5O4S/c1-2-10-42-21-5-3-4-17(29)23(21)28(41)24(40)16(12-34-28)19-14-43-27(35-19)15-6-8-37(9-7-15)22(39)13-38-20(26(32)33)11-18(36-38)25(30)31/h1,3-5,11-12,14-15,25-26,34,41H,6-10,13H2
• InChIKey: DJTFXMYQVXXIBN-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one?

The IUPAC name of 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one (CID 151043664) is 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one.

What is the SMILES notation for 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one?

The canonical SMILES for 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one is C#CCOc1cccc(F)c1C1(O)NC=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)F)cc4C(F)F)CC3)n2)C1=O.

What is the InChIKey of 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one?

The InChIKey is DJTFXMYQVXXIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N5O4S/c1-2-10-42-21-5-3-4-17(29)23(21)28(41)24(40)16(12-34-28)19-14-43-27(35-19)15-6-8-37(9-7-15)22(39)13-38-20(26(32)33)11-18(36-38)25(30)31/h1,3-5,11-12,14-15,25-26,34,41H,6-10,13H2.

What are the key properties of 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one?

4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one has a molecular weight of 621.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-(2-fluoro-6-prop-2-ynoxyphenyl)-2-hydroxy-1H-pyrrol-3-one is sourced from PubChem (CID 151043664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).