1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C36H38F4N6O5 — CID 130195578

About 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195578) has the molecular formula C36H38F4N6O5 and a molecular weight of 710.73 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195578
• Molecular Formula: C36H38F4N6O5
• Molecular Weight: 710.73 g/mol
• Exact Mass: 710.28
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: COC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccc(C#N)nn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C36H38F4N6O5/c1-50-20-24-17-45(18-29(24)28-9-5-25(36(38,39)40)15-31(28)44-13-11-23(12-14-44)33(47)48)34(49)35(37)21-46(32-10-6-26(16-41)42-43-32)19-30(35)22-3-7-27(51-2)8-4-22/h3-10,15,23-24,29-30H,11-14,17-21H2,1-2H3,(H,47,48)/t24-,29+,30+,35+/m1/s1
• InChIKey: SMOOOJSSJHGVCU-IMQWFSGVSA-N
• XLogP: 4.88
• TPSA: 132.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195578) is 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccc(C#N)nn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is SMOOOJSSJHGVCU-IMQWFSGVSA-N. The full InChI is InChI=1S/C36H38F4N6O5/c1-50-20-24-17-45(18-29(24)28-9-5-25(36(38,39)40)15-31(28)44-13-11-23(12-14-44)33(47)48)34(49)35(37)21-46(32-10-6-26(16-41)42-43-32)19-30(35)22-3-7-27(51-2)8-4-22/h3-10,15,23-24,29-30H,11-14,17-21H2,1-2H3,(H,47,48)/t24-,29+,30+,35+/m1/s1.

What are the key properties of 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 710.73 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R)-1-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).