2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

C33H38F3N7O3 — CID 59103101

About 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 59103101) has the molecular formula C33H38F3N7O3 and a molecular weight of 637.71 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
• PubChem CID: 59103101
• Molecular Formula: C33H38F3N7O3
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.30
• IUPAC Name: 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
• SMILES: CC1CCN(C(=O)C(c2ccc(C(F)(F)F)cc2)n2cnc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)c2)CC1
• InChI: InChI=1S/C33H38F3N7O3/c1-20-12-14-42(15-13-20)30(45)28(21-8-10-23(11-9-21)33(34,35)36)43-18-27(39-19-43)41-29(44)26(40-31(46)32(2,3)37)16-22-17-38-25-7-5-4-6-24(22)25/h4-11,17-20,26,28,38H,12-16,37H2,1-3H3,(H,40,46)(H,41,44)/t26-,28?/m1/s1
• InChIKey: CWGNBWJDYABGHO-HSLSYKTRSA-N
• XLogP: 4.63
• TPSA: 138.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (CID 59103101) is 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is CC1CCN(C(=O)C(c2ccc(C(F)(F)F)cc2)n2cnc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C(C)(C)N)c2)CC1.

What is the InChIKey of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

The InChIKey is CWGNBWJDYABGHO-HSLSYKTRSA-N. The full InChI is InChI=1S/C33H38F3N7O3/c1-20-12-14-42(15-13-20)30(45)28(21-8-10-23(11-9-21)33(34,35)36)43-18-27(39-19-43)41-29(44)26(40-31(46)32(2,3)37)16-22-17-38-25-7-5-4-6-24(22)25/h4-11,17-20,26,28,38H,12-16,37H2,1-3H3,(H,40,46)(H,41,44)/t26-,28?/m1/s1.

What are the key properties of 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 637.71 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 59103101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).