2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile

C26H30F4N6O — CID 177312355

About 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile (PubChem CID 177312355) has the molecular formula C26H30F4N6O and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile
• PubChem CID: 177312355
• Molecular Formula: C26H30F4N6O
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile
• SMILES: CC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cc(CC#N)nn12
• InChI: InChI=1S/C26H30F4N6O/c1-5-19-15-35(24-13-25(37)33(4)23-12-18(9-10-31)32-36(23)24)20(6-2)14-34(19)16(3)21-8-7-17(27)11-22(21)26(28,29)30/h7-8,11-13,16,19-20H,5-6,9,14-15H2,1-4H3/t16?,19-,20+/m1/s1
• InChIKey: RJTQTOLBMWIZPD-OHAXFNJZSA-N
• XLogP: 4.70
• TPSA: 69.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?

The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile (CID 177312355) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?

The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1c1cc(=O)n(C)c2cc(CC#N)nn12.

What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?

The InChIKey is RJTQTOLBMWIZPD-OHAXFNJZSA-N. The full InChI is InChI=1S/C26H30F4N6O/c1-5-19-15-35(24-13-25(37)33(4)23-12-18(9-10-31)32-36(23)24)20(6-2)14-34(19)16(3)21-8-7-17(27)11-22(21)26(28,29)30/h7-8,11-13,16,19-20H,5-6,9,14-15H2,1-4H3/t16?,19-,20+/m1/s1.

What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile?

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile has a molecular weight of 518.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[1,5-a]pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 177312355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).