N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide

C23H27Cl2F2N5OS — CID 88538233

About N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide

N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 88538233) has the molecular formula C23H27Cl2F2N5OS and a molecular weight of 530.47 g/mol. Its IUPAC name is N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide
• PubChem CID: 88538233
• Molecular Formula: C23H27Cl2F2N5OS
• Molecular Weight: 530.47 g/mol
• Exact Mass: 529.13
• IUPAC Name: N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCc1ccc(Cl)c(NC(=S)Nc2cc(Cl)c(N3CCC(F)(F)C3)cc2N)c1
• InChI: InChI=1S/C23H27Cl2F2N5OS/c1-22(2,3)20(33)29-11-13-4-5-14(24)17(8-13)30-21(34)31-18-9-15(25)19(10-16(18)28)32-7-6-23(26,27)12-32/h4-5,8-10H,6-7,11-12,28H2,1-3H3,(H,29,33)(H2,30,31,34)
• InChIKey: HINBTEAUDATRAH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 82.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide (CID 88538233) is N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(NC(=S)Nc2cc(Cl)c(N3CCC(F)(F)C3)cc2N)c1.

What is the InChIKey of N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide?

The InChIKey is HINBTEAUDATRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F2N5OS/c1-22(2,3)20(33)29-11-13-4-5-14(24)17(8-13)30-21(34)31-18-9-15(25)19(10-16(18)28)32-7-6-23(26,27)12-32/h4-5,8-10H,6-7,11-12,28H2,1-3H3,(H,29,33)(H2,30,31,34).

What are the key properties of N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide?

N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 530.47 g/mol, XLogP of 5.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[2-amino-5-chloro-4-(3,3-difluoropyrrolidin-1-yl)phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 88538233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).