2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C28H30Cl2FN3O2 — CID 67195413

About 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 67195413) has the molecular formula C28H30Cl2FN3O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 67195413
• Molecular Formula: C28H30Cl2FN3O2
• Molecular Weight: 530.47 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCC[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H30Cl2FN3O2/c1-17-10-21(31)7-8-23(17)24-14-26(34-9-5-6-22(34)16-35)32-15-25(24)33(4)27(36)28(2,3)18-11-19(29)13-20(30)12-18/h7-8,10-15,22,35H,5-6,9,16H2,1-4H3/t22-/m0/s1
• InChIKey: HIUJKKMJBHWFQE-QFIPXVFZSA-N
• XLogP: 6.40
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 67195413) is 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCC[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is HIUJKKMJBHWFQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O2/c1-17-10-21(31)7-8-23(17)24-14-26(34-9-5-6-22(34)16-35)32-15-25(24)33(4)27(36)28(2,3)18-11-19(29)13-20(30)12-18/h7-8,10-15,22,35H,5-6,9,16H2,1-4H3/t22-/m0/s1.

What are the key properties of 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 530.47 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichlorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 67195413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).