N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C29H32F2N4O3S — CID 45381868

About N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 45381868) has the molecular formula C29H32F2N4O3S and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 45381868
• Molecular Formula: C29H32F2N4O3S
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.22
• IUPAC Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]3CCCN3)c2)n1
• InChI: InChI=1S/C29H32F2N4O3S/c1-17-16-39-28(33-17)25-8-4-10-35(25)29(38)20-6-2-5-19(14-20)27(37)34-24(26(36)23-7-3-9-32-23)13-18-11-21(30)15-22(31)12-18/h2,5-6,11-12,14-16,23-26,32,36H,3-4,7-10,13H2,1H3,(H,34,37)/t23-,24+,25-,26-/m1/s1
• InChIKey: VAGBADPQRAVCBA-XDZVQPMWSA-N
• XLogP: 4.16
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 45381868) is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

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

The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]3CCCN3)c2)n1.

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

The InChIKey is VAGBADPQRAVCBA-XDZVQPMWSA-N. The full InChI is InChI=1S/C29H32F2N4O3S/c1-17-16-39-28(33-17)25-8-4-10-35(25)29(38)20-6-2-5-19(14-20)27(37)34-24(26(36)23-7-3-9-32-23)13-18-11-21(30)15-22(31)12-18/h2,5-6,11-12,14-16,23-26,32,36H,3-4,7-10,13H2,1H3,(H,34,37)/t23-,24+,25-,26-/m1/s1.

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

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 554.66 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 45381868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).