2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide

C48H52F6N10O6 — CID 161144984

About 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide

2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 161144984) has the molecular formula C48H52F6N10O6 and a molecular weight of 979.00 g/mol. Its IUPAC name is 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide
• PubChem CID: 161144984
• Molecular Formula: C48H52F6N10O6
• Molecular Weight: 979.00 g/mol
• Exact Mass: 978.40
• IUPAC Name: 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide
• SMILES: Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1
• InChI: InChI=1S/2C24H26F3N5O3/c2*1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27/h2*2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33)/t2*16-/m11/s1
• InChIKey: UNXTTWMOQJLYQU-RWVWGXEFSA-N
• XLogP: 6.16
• TPSA: 224.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.00
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?

The IUPAC name of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide (CID 161144984) is 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide.

What is the SMILES notation for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?

The canonical SMILES for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide is Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.Cc1ccc2c(CN3CC[C@@H](NC(=O)CNC(=O)c4cc(OC(F)(F)F)ccc4N)C3)c[nH]c2c1.

What is the InChIKey of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?

The InChIKey is UNXTTWMOQJLYQU-RWVWGXEFSA-N. The full InChI is InChI=1S/2C24H26F3N5O3/c2*1-14-2-4-18-15(10-29-21(18)8-14)12-32-7-6-16(13-32)31-22(33)11-30-23(34)19-9-17(3-5-20(19)28)35-24(25,26)27/h2*2-5,8-10,16,29H,6-7,11-13,28H2,1H3,(H,30,34)(H,31,33)/t2*16-/m11/s1.

What are the key properties of 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide?

2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 979.00 g/mol, XLogP of 6.16, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 161144984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).