N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide

C25H25F4N9O3 — CID 59137303

About N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide

N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide (PubChem CID 59137303) has the molecular formula C25H25F4N9O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide
• PubChem CID: 59137303
• Molecular Formula: C25H25F4N9O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide
• SMILES: COCC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2-c2cnc(N)c(OC)n2)n1
• InChI: InChI=1S/C25H25F4N9O3/c1-12(34-18(39)11-40-2)9-33-24-31-7-6-16(36-24)19-20(17-10-32-21(30)23(35-17)41-3)38-22(37-19)14-5-4-13(8-15(14)26)25(27,28)29/h4-8,10,12H,9,11H2,1-3H3,(H2,30,32)(H,34,39)(H,37,38)(H,31,33,36)/t12-/m0/s1
• InChIKey: MQWBZFYSFBRHJB-LBPRGKRZSA-N
• XLogP: 3.30
• TPSA: 165.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide?

The IUPAC name of N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide (CID 59137303) is N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide?

The canonical SMILES for N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2-c2cnc(N)c(OC)n2)n1.

What is the InChIKey of N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide?

The InChIKey is MQWBZFYSFBRHJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-12(34-18(39)11-40-2)9-33-24-31-7-6-16(36-24)19-20(17-10-32-21(30)23(35-17)41-3)38-22(37-19)14-5-4-13(8-15(14)26)25(27,28)29/h4-8,10,12H,9,11H2,1-3H3,(H2,30,32)(H,34,39)(H,37,38)(H,31,33,36)/t12-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide?

N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide has a molecular weight of 575.53 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[4-(5-amino-6-methoxypyrazin-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 59137303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).