3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid

C31H35F2N3O4 — CID 175106063

About 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid

3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid (PubChem CID 175106063) has the molecular formula C31H35F2N3O4 and a molecular weight of 551.63 g/mol. Its IUPAC name is 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid
• PubChem CID: 175106063
• Molecular Formula: C31H35F2N3O4
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.26
• IUPAC Name: 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid
• SMILES: CCCCC(OC(C)(C)C)N1CCC(n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C#N)c2C(=O)O)C1
• InChI: InChI=1S/C31H35F2N3O4/c1-5-6-10-27(40-31(2,3)4)35-16-15-21(18-35)36-19-24(23(17-34)28(36)30(37)38)20-11-13-22(14-12-20)39-29-25(32)8-7-9-26(29)33/h7-9,11-14,19,21,27H,5-6,10,15-16,18H2,1-4H3,(H,37,38)
• InChIKey: TVAUUJYRZSTYTB-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 87.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

The IUPAC name of 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid (CID 175106063) is 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

The canonical SMILES for 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid is CCCCC(OC(C)(C)C)N1CCC(n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c(C#N)c2C(=O)O)C1.

What is the InChIKey of 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

The InChIKey is TVAUUJYRZSTYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O4/c1-5-6-10-27(40-31(2,3)4)35-16-15-21(18-35)36-19-24(23(17-34)28(36)30(37)38)20-11-13-22(14-12-20)39-29-25(32)8-7-9-26(29)33/h7-9,11-14,19,21,27H,5-6,10,15-16,18H2,1-4H3,(H,37,38).

What are the key properties of 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid?

3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid has a molecular weight of 551.63 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1-[1-[1-[(2-methylpropan-2-yl)oxy]pentyl]pyrrolidin-3-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 175106063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).