5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile

C27H25F3N6O2S — CID 71052021

About 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile

5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile (PubChem CID 71052021) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile
• PubChem CID: 71052021
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccc(C#N)s5)CC4)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C27H25F3N6O2S/c1-16-23(18-4-6-19(38-3)7-5-18)33-25-21(15-32-36(25)24(16)27(28,29)30)26(37)35-12-10-34(11-13-35)17(2)22-9-8-20(14-31)39-22/h4-9,15,17H,10-13H2,1-3H3/t17-/m0/s1
• InChIKey: PJCJVGLKIILLHB-KRWDZBQOSA-N
• XLogP: 5.18
• TPSA: 86.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile?

The IUPAC name of 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile (CID 71052021) is 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile.

What is the SMILES notation for 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile?

The canonical SMILES for 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5ccc(C#N)s5)CC4)cnn3c(C(F)(F)F)c2C)cc1.

What is the InChIKey of 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile?

The InChIKey is PJCJVGLKIILLHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-16-23(18-4-6-19(38-3)7-5-18)33-25-21(15-32-36(25)24(16)27(28,29)30)26(37)35-12-10-34(11-13-35)17(2)22-9-8-20(14-31)39-22/h4-9,15,17H,10-13H2,1-3H3/t17-/m0/s1.

What are the key properties of 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile?

5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile has a molecular weight of 554.60 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]thiophene-2-carbonitrile is sourced from PubChem (CID 71052021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).