(4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile

C26H24F4N8O — CID 138627881

About (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile

(4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile (PubChem CID 138627881) has the molecular formula C26H24F4N8O and a molecular weight of 540.53 g/mol. Its IUPAC name is (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile.

Molecular Properties

• Compound Name: (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
• PubChem CID: 138627881
• Molecular Formula: C26H24F4N8O
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.20
• IUPAC Name: (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile
• SMILES: N#CCC[C@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H24F4N8O/c27-20-11-17(10-19(12-20)26(28,29)30)25(39)37-8-6-36(7-9-37)21(2-1-4-31)15-38-14-18(13-35-38)23-22-3-5-32-24(22)34-16-33-23/h3,5,10-14,16,21H,1-2,6-9,15H2,(H,32,33,34)/t21-/m1/s1
• InChIKey: DVHHDFQXOVNZDX-OAQYLSRUSA-N
• XLogP: 4.11
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?

The IUPAC name of (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile (CID 138627881) is (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile.

What is the SMILES notation for (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?

The canonical SMILES for (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile is N#CCC[C@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?

The InChIKey is DVHHDFQXOVNZDX-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24F4N8O/c27-20-11-17(10-19(12-20)26(28,29)30)25(39)37-8-6-36(7-9-37)21(2-1-4-31)15-38-14-18(13-35-38)23-22-3-5-32-24(22)34-16-33-23/h3,5,10-14,16,21H,1-2,6-9,15H2,(H,32,33,34)/t21-/m1/s1.

What are the key properties of (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile?

(4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile has a molecular weight of 540.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanenitrile is sourced from PubChem (CID 138627881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).