N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide

C32H34F6N8O2 — CID 137352440

About N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide

N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 137352440) has the molecular formula C32H34F6N8O2 and a molecular weight of 676.67 g/mol. Its IUPAC name is N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
• PubChem CID: 137352440
• Molecular Formula: C32H34F6N8O2
• Molecular Weight: 676.67 g/mol
• Exact Mass: 676.27
• IUPAC Name: N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
• SMILES: CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(NC3CCC(NC(=O)CN)CC3)nc12
• InChI: InChI=1S/C32H34F6N8O2/c1-3-17-10-19(11-20-16-40-30(44-29(17)20)42-23-7-5-22(6-8-23)41-28(48)15-39)25-14-26(45-46(25)2)43-27(47)13-18-12-21(31(33,34)35)4-9-24(18)32(36,37)38/h4,9-12,14,16,22-23H,3,5-8,13,15,39H2,1-2H3,(H,41,48)(H,40,42,44)(H,43,45,47)
• InChIKey: DWWDFKFXQUSBBK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 139.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?

The IUPAC name of N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide (CID 137352440) is N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(NC3CCC(NC(=O)CN)CC3)nc12.

What is the InChIKey of N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?

The InChIKey is DWWDFKFXQUSBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N8O2/c1-3-17-10-19(11-20-16-40-30(44-29(17)20)42-23-7-5-22(6-8-23)41-28(48)15-39)25-14-26(45-46(25)2)43-27(47)13-18-12-21(31(33,34)35)4-9-24(18)32(36,37)38/h4,9-12,14,16,22-23H,3,5-8,13,15,39H2,1-2H3,(H,41,48)(H,40,42,44)(H,43,45,47).

What are the key properties of N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?

N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 676.67 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[4-[(2-aminoacetyl)amino]cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).