5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C21H21F5N6O2S — CID 86713885

About 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 86713885) has the molecular formula C21H21F5N6O2S and a molecular weight of 516.50 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 86713885
• Molecular Formula: C21H21F5N6O2S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3cccc(C(F)(F)F)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C21H21F5N6O2S/c1-32-17(14-6-5-12(27)11(22)8-34-14)13(7-29-32)30-19(33)16-18(28)35-20(31-16)9-3-2-4-10(15(9)23)21(24,25)26/h2-4,7,11-12,14H,5-6,8,27-28H2,1H3,(H,30,33)/t11-,12-,14+/m1/s1
• InChIKey: PYGKGAMKDMHKDO-BZPMIXESSA-N
• XLogP: 4.05
• TPSA: 121.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 86713885) is 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3cccc(C(F)(F)F)c3F)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.

What is the InChIKey of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PYGKGAMKDMHKDO-BZPMIXESSA-N. The full InChI is InChI=1S/C21H21F5N6O2S/c1-32-17(14-6-5-12(27)11(22)8-34-14)13(7-29-32)30-19(33)16-18(28)35-20(31-16)9-3-2-4-10(15(9)23)21(24,25)26/h2-4,7,11-12,14H,5-6,8,27-28H2,1H3,(H,30,33)/t11-,12-,14+/m1/s1.

What are the key properties of 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?

5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).