6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine

C27H31F6N7 — CID 89450464

About 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine

6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine (PubChem CID 89450464) has the molecular formula C27H31F6N7 and a molecular weight of 567.58 g/mol. Its IUPAC name is 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine
• PubChem CID: 89450464
• Molecular Formula: C27H31F6N7
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.25
• IUPAC Name: 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine
• SMILES: CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC(F)(F)C2)CC1
• InChI: InChI=1S/C27H31F6N7/c1-2-19-23(34)35-16-36-25(19)39-8-5-17(6-9-39)24-37-22(18-3-4-21(28)20(13-18)27(31,32)33)14-40(24)12-11-38-10-7-26(29,30)15-38/h3-4,13-14,16-17H,2,5-12,15H2,1H3,(H2,34,35,36)
• InChIKey: WZYKPNJEZBIZHP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine?

The IUPAC name of 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine (CID 89450464) is 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine.

What is the SMILES notation for 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine?

The canonical SMILES for 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine is CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC(F)(F)C2)CC1.

What is the InChIKey of 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine?

The InChIKey is WZYKPNJEZBIZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N7/c1-2-19-23(34)35-16-36-25(19)39-8-5-17(6-9-39)24-37-22(18-3-4-21(28)20(13-18)27(31,32)33)14-40(24)12-11-38-10-7-26(29,30)15-38/h3-4,13-14,16-17H,2,5-12,15H2,1H3,(H2,34,35,36).

What are the key properties of 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine?

6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine has a molecular weight of 567.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-ethylpyrimidin-4-amine is sourced from PubChem (CID 89450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).