2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C29H28F4N6O2 — CID 158939183

About 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 158939183) has the molecular formula C29H28F4N6O2 and a molecular weight of 568.58 g/mol. Its IUPAC name is 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 158939183
• Molecular Formula: C29H28F4N6O2
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: Cc1nn(C2CCCC2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
• InChI: InChI=1S/C29H28F4N6O2/c1-17-20(16-39(37-17)22-4-2-3-5-22)11-25-34-14-21(15-35-25)18-6-7-19(23(30)10-18)12-27(40)36-26-13-24(41-38-26)28(8-9-28)29(31,32)33/h6-7,10,13-16,22H,2-5,8-9,11-12H2,1H3,(H,36,38,40)
• InChIKey: DTZRLLCVGPPFRM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 158939183) is 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is Cc1nn(C2CCCC2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.

What is the InChIKey of 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is DTZRLLCVGPPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O2/c1-17-20(16-39(37-17)22-4-2-3-5-22)11-25-34-14-21(15-35-25)18-6-7-19(23(30)10-18)12-27(40)36-26-13-24(41-38-26)28(8-9-28)29(31,32)33/h6-7,10,13-16,22H,2-5,8-9,11-12H2,1H3,(H,36,38,40).

What are the key properties of 2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[4-[2-[(1-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 568.58 g/mol, XLogP of 6.26, 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-cyclopentyl-3-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 158939183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).