4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine

C27H27F3N6 — CID 157277590

About 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine (PubChem CID 157277590) has the molecular formula C27H27F3N6 and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine
• PubChem CID: 157277590
• Molecular Formula: C27H27F3N6
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine
• SMILES: CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(Cn4cncn4)c3)c2F)cc1
• InChI: InChI=1S/C27H27F3N6/c1-27(29,30)22-10-8-21(9-11-22)24-6-3-13-36(24)26-25(28)23(32-17-33-26)12-7-19-4-2-5-20(14-19)15-35-18-31-16-34-35/h2,4-5,8-11,14,16-18,24H,3,6-7,12-13,15H2,1H3
• InChIKey: VTQPCOKNTFEHDA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine?

The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine (CID 157277590) is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine.

What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine?

The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine is CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(Cn4cncn4)c3)c2F)cc1.

What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine?

The InChIKey is VTQPCOKNTFEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6/c1-27(29,30)22-10-8-21(9-11-22)24-6-3-13-36(24)26-25(28)23(32-17-33-26)12-7-19-4-2-5-20(14-19)15-35-18-31-16-34-35/h2,4-5,8-11,14,16-18,24H,3,6-7,12-13,15H2,1H3.

What are the key properties of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine?

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine has a molecular weight of 492.55 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine is sourced from PubChem (CID 157277590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).