4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine

C24H22F5N7O2 — CID 166477358

About 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 166477358) has the molecular formula C24H22F5N7O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 166477358
• Molecular Formula: C24H22F5N7O2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.18
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: CN(C)CCN(C)c1cc(F)c(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(F)cccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H22F5N7O2/c1-34(2)7-8-35(3)19-9-17(26)18(10-20(19)36(37)38)32-23-31-12-15(24(27,28)29)21(33-23)14-11-30-22-13(14)5-4-6-16(22)25/h4-6,9-12,30H,7-8H2,1-3H3,(H,31,32,33)
• InChIKey: OSFAQRBNBODOJD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 103.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 166477358) is 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine is CN(C)CCN(C)c1cc(F)c(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(F)cccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is OSFAQRBNBODOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N7O2/c1-34(2)7-8-35(3)19-9-17(26)18(10-20(19)36(37)38)32-23-31-12-15(24(27,28)29)21(33-23)14-11-30-22-13(14)5-4-6-16(22)25/h4-6,9-12,30H,7-8H2,1-3H3,(H,31,32,33).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 535.48 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-2-fluoro-1-N-[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 166477358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).