4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile

C24H25F5N8 — CID 86267366

About 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 86267366) has the molecular formula C24H25F5N8 and a molecular weight of 520.51 g/mol. Its IUPAC name is 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile
• PubChem CID: 86267366
• Molecular Formula: C24H25F5N8
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.21
• IUPAC Name: 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile
• SMILES: CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1[C@@H]1CCN(c2ncnc(N)c2C#N)C[C@@H]1F
• InChI: InChI=1S/C24H25F5N8/c1-35(2)7-8-37-12-20(14-3-4-18(25)17(9-14)24(27,28)29)34-23(37)15-5-6-36(11-19(15)26)22-16(10-30)21(31)32-13-33-22/h3-4,9,12-13,15,19H,5-8,11H2,1-2H3,(H2,31,32,33)/t15-,19+/m1/s1
• InChIKey: KZLHWAOADZPQDT-BEFAXECRSA-N
• XLogP: 3.85
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile (CID 86267366) is 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile is CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1[C@@H]1CCN(c2ncnc(N)c2C#N)C[C@@H]1F.

What is the InChIKey of 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile?

The InChIKey is KZLHWAOADZPQDT-BEFAXECRSA-N. The full InChI is InChI=1S/C24H25F5N8/c1-35(2)7-8-37-12-20(14-3-4-18(25)17(9-14)24(27,28)29)34-23(37)15-5-6-36(11-19(15)26)22-16(10-30)21(31)32-13-33-22/h3-4,9,12-13,15,19H,5-8,11H2,1-2H3,(H2,31,32,33)/t15-,19+/m1/s1.

What are the key properties of 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile?

4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 520.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[(3R,4S)-4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86267366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).