1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid

C26H24F2N4O2 — CID 156759924

About 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid

1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 156759924) has the molecular formula C26H24F2N4O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 156759924
• Molecular Formula: C26H24F2N4O2
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.19
• IUPAC Name: 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C3(C(=O)O)CC3)c(F)c2)ncn1
• InChI: InChI=1S/C26H24F2N4O2/c1-15-3-6-20(27)24-18(15)11-16(2)32(24)10-9-29-23-13-22(30-14-31-23)17-4-5-19(21(28)12-17)26(7-8-26)25(33)34/h3-6,11-14H,7-10H2,1-2H3,(H,33,34)(H,29,30,31)
• InChIKey: CEPONDQXGNUTOY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 156759924) is 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2ccc(C3(C(=O)O)CC3)c(F)c2)ncn1.

What is the InChIKey of 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is CEPONDQXGNUTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O2/c1-15-3-6-20(27)24-18(15)11-16(2)32(24)10-9-29-23-13-22(30-14-31-23)17-4-5-19(21(28)12-17)26(7-8-26)25(33)34/h3-6,11-14H,7-10H2,1-2H3,(H,33,34)(H,29,30,31).

What are the key properties of 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid?

1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[6-[2-(7-fluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156759924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).