N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C₁₉H₁₈ClF₃N₆O₂S — CID 159455849

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 159455849) has the molecular formula C₁₉H₁₈ClF₃N₆O₂S and a molecular weight of 486.91 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 159455849
• Molecular Formula: C₁₉H₁₈ClF₃N₆O₂S
• Molecular Weight: 486.91 g/mol
• Exact Mass: 486.09
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CNc1ncc(C(=O)C[C@H](C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)n1C
• InChI: InChI=1S/C19H18ClF3N6O2S/c1-9(4-13(30)12-7-27-18(24-2)29(12)3)17-26-8-14(32-17)16(31)28-15-5-10(19(21,22)23)11(20)6-25-15/h5-9H,4H2,1-3H3,(H,24,27)(H,25,28,31)/t9-/m0/s1
• InChIKey: LTYPSWJCBSNGGV-VIFPVBQESA-N
• XLogP: 4.61
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.91
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 159455849) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is CNc1ncc(C(=O)C[C@H](C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)n1C.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is LTYPSWJCBSNGGV-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18ClF3N6O2S/c1-9(4-13(30)12-7-27-18(24-2)29(12)3)17-26-8-14(32-17)16(31)28-15-5-10(19(21,22)23)11(20)6-25-15/h5-9H,4H2,1-3H3,(H,24,27)(H,25,28,31)/t9-/m0/s1.

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 486.91 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-[3-methyl-2-(methylamino)imidazol-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159455849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159455849 — identifiers, structure, computed properties (public domain)

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