2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

C25H21F5N6O2 — CID 148657349

About 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 148657349) has the molecular formula C25H21F5N6O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 148657349
• Molecular Formula: C25H21F5N6O2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: CCn1cc(Cc2ncc(-c3cc(F)c(CC(=O)Nc4cnc(OC)c(C(F)(F)F)c4)cc3F)cn2)cn1
• InChI: InChI=1S/C25H21F5N6O2/c1-3-36-13-14(9-34-36)4-22-31-10-16(11-32-22)18-8-20(26)15(5-21(18)27)6-23(37)35-17-7-19(25(28,29)30)24(38-2)33-12-17/h5,7-13H,3-4,6H2,1-2H3,(H,35,37)
• InChIKey: NNCMYABYPVBVAE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 148657349) is 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is CCn1cc(Cc2ncc(-c3cc(F)c(CC(=O)Nc4cnc(OC)c(C(F)(F)F)c4)cc3F)cn2)cn1.

What is the InChIKey of 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is NNCMYABYPVBVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N6O2/c1-3-36-13-14(9-34-36)4-22-31-10-16(11-32-22)18-8-20(26)15(5-21(18)27)6-23(37)35-17-7-19(25(28,29)30)24(38-2)33-12-17/h5,7-13H,3-4,6H2,1-2H3,(H,35,37).

What are the key properties of 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 532.47 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2,5-difluorophenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 148657349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).