7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C25H27FN4O3 — CID 54504158

About 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 54504158) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 54504158
• Molecular Formula: C25H27FN4O3
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.21
• IUPAC Name: 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(C)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1
• InChI: InChI=1S/C25H27FN4O3/c1-13(2)14-3-5-15(6-4-14)18-10-29(12-21(18)27)24-20(26)9-17-22(31)19(25(32)33)11-30(16-7-8-16)23(17)28-24/h3-6,9,11,13,16,18,21H,7-8,10,12,27H2,1-2H3,(H,32,33)/t18-,21+/m1/s1
• InChIKey: YENFXTHFLMOIAQ-NQIIRXRSSA-N
• XLogP: 3.62
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 54504158) is 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)c1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1.

What is the InChIKey of 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is YENFXTHFLMOIAQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-13(2)14-3-5-15(6-4-14)18-10-29(12-21(18)27)24-20(26)9-17-22(31)19(25(32)33)11-30(16-7-8-16)23(17)28-24/h3-6,9,11,13,16,18,21H,7-8,10,12,27H2,1-2H3,(H,32,33)/t18-,21+/m1/s1.

What are the key properties of 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 450.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-3-amino-4-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 54504158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).