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

C19H22F4N8O2S — CID 122435187

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

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122435187) has the molecular formula C19H22F4N8O2S and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 122435187
• Molecular Formula: C19H22F4N8O2S
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.15
• IUPAC Name: 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3cnn(C)c3C(F)(F)F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
• InChI: InChI=1S/C19H22F4N8O2S/c1-30-14(12-4-3-10(24)9(20)7-33-12)11(6-27-30)28-17(32)13-16(25)34-18(29-13)8-5-26-31(2)15(8)19(21,22)23/h5-6,9-10,12H,3-4,7,24-25H2,1-2H3,(H,28,32)/t9-,10+,12-/m0/s1
• InChIKey: CEMQTUFNPNQGJE-UMNHJUIQSA-N
• XLogP: 2.65
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122435187) is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3cnn(C)c3C(F)(F)F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1.

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

The InChIKey is CEMQTUFNPNQGJE-UMNHJUIQSA-N. The full InChI is InChI=1S/C19H22F4N8O2S/c1-30-14(12-4-3-10(24)9(20)7-33-12)11(6-27-30)28-17(32)13-16(25)34-18(29-13)8-5-26-31(2)15(8)19(21,22)23/h5-6,9-10,12H,3-4,7,24-25H2,1-2H3,(H,28,32)/t9-,10+,12-/m0/s1.

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

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122435187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).