N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide

C25H23F2N5O — CID 160935018

About N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide

N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 160935018) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
• PubChem CID: 160935018
• Molecular Formula: C25H23F2N5O
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.19
• IUPAC Name: N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide
• SMILES: Cn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cccc(C(C)(F)F)c4)cc3)cn2)cn1
• InChI: InChI=1S/C25H23F2N5O/c1-25(26,27)21-4-3-5-22(12-21)31-24(33)11-17-6-8-19(9-7-17)20-14-28-23(29-15-20)10-18-13-30-32(2)16-18/h3-9,12-16H,10-11H2,1-2H3,(H,31,33)
• InChIKey: STTNGMPMUKSLQK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide (CID 160935018) is N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide is Cn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cccc(C(C)(F)F)c4)cc3)cn2)cn1.

What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

The InChIKey is STTNGMPMUKSLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-25(26,27)21-4-3-5-22(12-21)31-24(33)11-17-6-8-19(9-7-17)20-14-28-23(29-15-20)10-18-13-30-32(2)16-18/h3-9,12-16H,10-11H2,1-2H3,(H,31,33).

What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide?

N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 447.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,1-difluoroethyl)phenyl]-2-[4-[2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 160935018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).