2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C28H33F3N4O2S — CID 137426841

About 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 137426841) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 137426841
• Molecular Formula: C28H33F3N4O2S
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3cc(SN4CCC(O)C4)cc(C(F)(F)F)c3)cc2N=C(N)C1
• InChI: InChI=1S/C28H33F3N4O2S/c1-3-8-34(9-4-2)27(37)21-11-19-6-5-18(14-25(19)33-26(32)15-21)20-12-22(28(29,30)31)16-24(13-20)38-35-10-7-23(36)17-35/h5-6,11-14,16,23,36H,3-4,7-10,15,17H2,1-2H3,(H2,32,33)
• InChIKey: CFKJZACINUAMFB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 82.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 137426841) is 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cc(SN4CCC(O)C4)cc(C(F)(F)F)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is CFKJZACINUAMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-3-8-34(9-4-2)27(37)21-11-19-6-5-18(14-25(19)33-26(32)15-21)20-12-22(28(29,30)31)16-24(13-20)38-35-10-7-23(36)17-35/h5-6,11-14,16,23,36H,3-4,7-10,15,17H2,1-2H3,(H2,32,33).

What are the key properties of 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[3-(3-hydroxypyrrolidin-1-yl)sulfanyl-5-(trifluoromethyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 137426841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).