2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide

C28H37FN4O4 — CID 10459084

About 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide

2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide (PubChem CID 10459084) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
• PubChem CID: 10459084
• Molecular Formula: C28H37FN4O4
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.28
• IUPAC Name: 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide
• SMILES: COCCCN[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(OC)cc4)cc3F)C2)C1
• InChI: InChI=1S/C28H37FN4O4/c1-31(27(34)25-10-7-21(17-26(25)29)20-5-8-24(37-3)9-6-20)23-12-15-33(19-23)28(35)32-14-11-22(18-32)30-13-4-16-36-2/h5-10,17,22-23,30H,4,11-16,18-19H2,1-3H3/t22-,23+/m1/s1
• InChIKey: IMHCDUVFFPIJJR-PKTZIBPZSA-N
• XLogP: 3.47
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?

The IUPAC name of 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide (CID 10459084) is 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide is COCCCN[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(OC)cc4)cc3F)C2)C1.

What is the InChIKey of 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?

The InChIKey is IMHCDUVFFPIJJR-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-31(27(34)25-10-7-21(17-26(25)29)20-5-8-24(37-3)9-6-20)23-12-15-33(19-23)28(35)32-14-11-22(18-32)30-13-4-16-36-2/h5-10,17,22-23,30H,4,11-16,18-19H2,1-3H3/t22-,23+/m1/s1.

What are the key properties of 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide?

2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide has a molecular weight of 512.63 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-(4-methoxyphenyl)-N-[(3S)-1-[(3R)-3-(3-methoxypropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 10459084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).