N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C25H24F4N6OS — CID 123465969

About N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 123465969) has the molecular formula C25H24F4N6OS and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123465969
• Molecular Formula: C25H24F4N6OS
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.17
• IUPAC Name: N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3ncc(C#Cc4cnc(N)c(F)c4)s3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H24F4N6OS/c1-2-34-7-9-35(10-8-34)15-18-5-4-17(12-20(18)25(27,28)29)23(36)33-24-32-14-19(37-24)6-3-16-11-21(26)22(30)31-13-16/h4-5,11-14H,2,7-10,15H2,1H3,(H2,30,31)(H,32,33,36)
• InChIKey: VPLOWCBQULOMJV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 123465969) is N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ncc(C#Cc4cnc(N)c(F)c4)s3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VPLOWCBQULOMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6OS/c1-2-34-7-9-35(10-8-34)15-18-5-4-17(12-20(18)25(27,28)29)23(36)33-24-32-14-19(37-24)6-3-16-11-21(26)22(30)31-13-16/h4-5,11-14H,2,7-10,15H2,1H3,(H2,30,31)(H,32,33,36).

What are the key properties of N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 532.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123465969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).