2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C27H21F4N9O2 — CID 118411448

About 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 118411448) has the molecular formula C27H21F4N9O2 and a molecular weight of 579.52 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 118411448
• Molecular Formula: C27H21F4N9O2
• Molecular Weight: 579.52 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)Cn4cncn4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C27H21F4N9O2/c1-39-8-7-21(38-39)17-9-18(20(28)10-19(17)27(29,30)31)26(42)36-22-11-33-23(37-25(22)16-5-3-2-4-6-16)12-34-24(41)13-40-15-32-14-35-40/h2-11,14-15H,12-13H2,1H3,(H,34,41)(H,36,42)
• InChIKey: CONFYDBVDHGLKO-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 118411448) is 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)Cn4cncn4)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is CONFYDBVDHGLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N9O2/c1-39-8-7-21(38-39)17-9-18(20(28)10-19(17)27(29,30)31)26(42)36-22-11-33-23(37-25(22)16-5-3-2-4-6-16)12-34-24(41)13-40-15-32-14-35-40/h2-11,14-15H,12-13H2,1H3,(H,34,41)(H,36,42).

What are the key properties of 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?

2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 579.52 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118411448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).