6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C30H35FN2O4 — CID 54586367

About 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54586367) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• PubChem CID: 54586367
• Molecular Formula: C30H35FN2O4
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.26
• IUPAC Name: 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• SMILES: Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(C3CC4CC3C3C(C(=O)O)C43)ccc2C#N)cc1F
• InChI: InChI=1S/C30H35FN2O4/c1-16-4-5-17(8-24(16)31)12-30(2,3)33-14-21(34)15-37-25-11-18(6-7-19(25)13-32)22-9-20-10-23(22)27-26(20)28(27)29(35)36/h4-8,11,20-23,26-28,33-34H,9-10,12,14-15H2,1-3H3,(H,35,36)/t20?,21-,22?,23?,26?,27?,28?/m1/s1
• InChIKey: WGGASNOPFWFLQW-IYBOAGAWSA-N
• XLogP: 4.43
• TPSA: 102.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The IUPAC name of 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54586367) is 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

What is the SMILES notation for 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The canonical SMILES for 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(C3CC4CC3C3C(C(=O)O)C43)ccc2C#N)cc1F.

What is the InChIKey of 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The InChIKey is WGGASNOPFWFLQW-IYBOAGAWSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-16-4-5-17(8-24(16)31)12-30(2,3)33-14-21(34)15-37-25-11-18(6-7-19(25)13-32)22-9-20-10-23(22)27-26(20)28(27)29(35)36/h4-8,11,20-23,26-28,33-34H,9-10,12,14-15H2,1-3H3,(H,35,36)/t20?,21-,22?,23?,26?,27?,28?/m1/s1.

What are the key properties of 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 506.62 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54586367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).