2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

C23H18F4N6O2 — CID 162220958

About 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 162220958) has the molecular formula C23H18F4N6O2 and a molecular weight of 486.43 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• PubChem CID: 162220958
• Molecular Formula: C23H18F4N6O2
• Molecular Weight: 486.43 g/mol
• Exact Mass: 486.14
• IUPAC Name: 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
• SMILES: COc1ncc(NC(=O)Cc2ccc(-c3cnc(Cc4cn[nH]c4)nc3)c(F)c2)cc1C(F)(F)F
• InChI: InChI=1S/C23H18F4N6O2/c1-35-22-18(23(25,26)27)7-16(12-30-22)33-21(34)6-13-2-3-17(19(24)4-13)15-10-28-20(29-11-15)5-14-8-31-32-9-14/h2-4,7-12H,5-6H2,1H3,(H,31,32)(H,33,34)
• InChIKey: ZUCNUJMDMPYJMQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.43
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 162220958) is 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The canonical SMILES for 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is COc1ncc(NC(=O)Cc2ccc(-c3cnc(Cc4cn[nH]c4)nc3)c(F)c2)cc1C(F)(F)F.

What is the InChIKey of 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

The InChIKey is ZUCNUJMDMPYJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c1-35-22-18(23(25,26)27)7-16(12-30-22)33-21(34)6-13-2-3-17(19(24)4-13)15-10-28-20(29-11-15)5-14-8-31-32-9-14/h2-4,7-12H,5-6H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?

2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 486.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-(1H-pyrazol-4-ylmethyl)pyrimidin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 162220958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).