2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide

C22H22F2N6O2 — CID 136860410

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide (PubChem CID 136860410) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
• PubChem CID: 136860410
• Molecular Formula: C22H22F2N6O2
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.18
• IUPAC Name: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
• SMILES: Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cn2nc(C(F)F)cc2C)cc(=O)[nH]1
• InChI: InChI=1S/C22H22F2N6O2/c1-12-7-19(22(23)24)29-30(12)11-21(32)28-17(18-9-20(31)27-13(2)26-18)8-14-10-25-16-6-4-3-5-15(14)16/h3-7,9-10,17,22,25H,8,11H2,1-2H3,(H,28,32)(H,26,27,31)/t17-/m0/s1
• InChIKey: NSIDLURKMVCIDZ-KRWDZBQOSA-N
• XLogP: 3.10
• TPSA: 108.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?

The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide (CID 136860410) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide.

What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?

The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide is Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cn2nc(C(F)F)cc2C)cc(=O)[nH]1.

What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?

The InChIKey is NSIDLURKMVCIDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-12-7-19(22(23)24)29-30(12)11-21(32)28-17(18-9-20(31)27-13(2)26-18)8-14-10-25-16-6-4-3-5-15(14)16/h3-7,9-10,17,22,25H,8,11H2,1-2H3,(H,28,32)(H,26,27,31)/t17-/m0/s1.

What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide?

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide has a molecular weight of 440.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide is sourced from PubChem (CID 136860410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).