5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C33H34F2N4O3S — CID 45381949

About 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 45381949) has the molecular formula C33H34F2N4O3S and a molecular weight of 604.72 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 45381949
• Molecular Formula: C33H34F2N4O3S
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.23
• IUPAC Name: 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@@H]3CCCN3)cc(-c3ccc(F)cc3F)c2)n1
• InChI: InChI=1S/C33H34F2N4O3S/c1-20-19-43-30(37-20)18-39(2)33(42)24-15-22(26-11-10-25(34)17-27(26)35)14-23(16-24)32(41)38-29(13-21-7-4-3-5-8-21)31(40)28-9-6-12-36-28/h3-5,7-8,10-11,14-17,19,28-29,31,36,40H,6,9,12-13,18H2,1-2H3,(H,38,41)/t28-,29+,31+/m0/s1
• InChIKey: XNCJWTKTUUHPFV-ILJQZKEFSA-N
• XLogP: 5.12
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 45381949) is 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@@H]3CCCN3)cc(-c3ccc(F)cc3F)c2)n1.

What is the InChIKey of 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is XNCJWTKTUUHPFV-ILJQZKEFSA-N. The full InChI is InChI=1S/C33H34F2N4O3S/c1-20-19-43-30(37-20)18-39(2)33(42)24-15-22(26-11-10-25(34)17-27(26)35)14-23(16-24)32(41)38-29(13-21-7-4-3-5-8-21)31(40)28-9-6-12-36-28/h3-5,7-8,10-11,14-17,19,28-29,31,36,40H,6,9,12-13,18H2,1-2H3,(H,38,41)/t28-,29+,31+/m0/s1.

What are the key properties of 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 604.72 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-difluorophenyl)-1-N-[(1R,2R)-1-hydroxy-3-phenyl-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 45381949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).