(4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile

C24H23F3N10O — CID 138627800

About (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile

(4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile (PubChem CID 138627800) has the molecular formula C24H23F3N10O and a molecular weight of 524.51 g/mol. Its IUPAC name is (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile.

Molecular Properties

• Compound Name: (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile
• PubChem CID: 138627800
• Molecular Formula: C24H23F3N10O
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.20
• IUPAC Name: (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile
• SMILES: N#CCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)c2cncc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C24H23F3N10O/c25-24(26,27)20-12-29-11-19(34-20)23(38)36-8-6-35(7-9-36)17(2-1-4-28)14-37-13-16(10-33-37)21-18-3-5-30-22(18)32-15-31-21/h3,5,10-13,15,17H,1-2,6-9,14H2,(H,30,31,32)/t17-/m0/s1
• InChIKey: LOFHODWOESTFMG-KRWDZBQOSA-N
• XLogP: 2.76
• TPSA: 132.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile?

The IUPAC name of (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile (CID 138627800) is (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile.

What is the SMILES notation for (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile?

The canonical SMILES for (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile is N#CCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)c2cncc(C(F)(F)F)n2)CC1.

What is the InChIKey of (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile?

The InChIKey is LOFHODWOESTFMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23F3N10O/c25-24(26,27)20-12-29-11-19(34-20)23(38)36-8-6-35(7-9-36)17(2-1-4-28)14-37-13-16(10-33-37)21-18-3-5-30-22(18)32-15-31-21/h3,5,10-13,15,17H,1-2,6-9,14H2,(H,30,31,32)/t17-/m0/s1.

What are the key properties of (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile?

(4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile has a molecular weight of 524.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-4-[4-[6-(trifluoromethyl)pyrazine-2-carbonyl]piperazin-1-yl]pentanenitrile is sourced from PubChem (CID 138627800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).