2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid

C28H28F3N5O4 — CID 69113871

About 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid

2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid (PubChem CID 69113871) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
• PubChem CID: 69113871
• Molecular Formula: C28H28F3N5O4
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
• SMILES: CC1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Nc3cccc4c3CC(O)CC4)ncn2)N1C(=O)O
• InChI: InChI=1S/C28H28F3N5O4/c1-15-5-10-24(36(15)27(39)40)26(38)35-23-11-17(28(29,30)31)7-9-19(23)22-13-25(33-14-32-22)34-21-4-2-3-16-6-8-18(37)12-20(16)21/h2-4,7,9,11,13-15,18,24,37H,5-6,8,10,12H2,1H3,(H,35,38)(H,39,40)(H,32,33,34)
• InChIKey: MTLNAQUMIVCZDB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 127.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid (CID 69113871) is 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid is CC1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2-c2cc(Nc3cccc4c3CC(O)CC4)ncn2)N1C(=O)O.

What is the InChIKey of 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?

The InChIKey is MTLNAQUMIVCZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-15-5-10-24(36(15)27(39)40)26(38)35-23-11-17(28(29,30)31)7-9-19(23)22-13-25(33-14-32-22)34-21-4-2-3-16-6-8-18(37)12-20(16)21/h2-4,7,9,11,13-15,18,24,37H,5-6,8,10,12H2,1H3,(H,35,38)(H,39,40)(H,32,33,34).

What are the key properties of 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid?

2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69113871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).