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

C36H41F4N5O6 — CID 130195519

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

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130195519) has the molecular formula C36H41F4N5O6 and a molecular weight of 715.75 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)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)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 130195519
• Molecular Formula: C36H41F4N5O6
• Molecular Weight: 715.75 g/mol
• Exact Mass: 715.30
• IUPAC Name: 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)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(OC)nn3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C36H41F4N5O6/c1-49-20-24-17-44(18-28(24)27-9-6-25(36(38,39)40)16-30(27)43-14-12-23(13-15-43)33(46)47)34(48)35(37)21-45(31-10-11-32(51-3)42-41-31)19-29(35)22-4-7-26(50-2)8-5-22/h4-11,16,23-24,28-29H,12-15,17-21H2,1-3H3,(H,46,47)/t24-,28+,29+,35+/m1/s1
• InChIKey: ZLXUEUVXABTHFP-DKSUOYFPSA-N
• XLogP: 5.01
• TPSA: 117.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.75
LogP ≤ 5	5.01
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)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)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)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130195519) is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)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)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)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)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)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(OC)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)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is ZLXUEUVXABTHFP-DKSUOYFPSA-N. The full InChI is InChI=1S/C36H41F4N5O6/c1-49-20-24-17-44(18-28(24)27-9-6-25(36(38,39)40)16-30(27)43-14-12-23(13-15-43)33(46)47)34(48)35(37)21-45(31-10-11-32(51-3)42-41-31)19-29(35)22-4-7-26(50-2)8-5-22/h4-11,16,23-24,28-29H,12-15,17-21H2,1-3H3,(H,46,47)/t24-,28+,29+,35+/m1/s1.

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

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 715.75 g/mol, XLogP of 5.01, 10 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)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130195519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).