(5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

C28H31F3N8O2 — CID 126584062

About (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

(5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 126584062) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

Molecular Properties

• Compound Name: (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
• PubChem CID: 126584062
• Molecular Formula: C28H31F3N8O2
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.25
• IUPAC Name: (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
• SMILES: N#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCC(Oc2cc(CCO)cc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C28H31F3N8O2/c29-28(30,31)24-13-19(7-12-40)14-25(37-24)41-22-5-10-38(11-6-22)21(3-1-2-8-32)17-39-16-20(15-36-39)26-23-4-9-33-27(23)35-18-34-26/h4,9,13-16,18,21-22,40H,1-3,5-7,10-12,17H2,(H,33,34,35)/t21-/m0/s1
• InChIKey: MDVSVEBIJIZCQC-NRFANRHFSA-N
• XLogP: 4.38
• TPSA: 128.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The IUPAC name of (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 126584062) is (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

What is the SMILES notation for (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The canonical SMILES for (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is N#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCC(Oc2cc(CCO)cc(C(F)(F)F)n2)CC1.

What is the InChIKey of (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The InChIKey is MDVSVEBIJIZCQC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c29-28(30,31)24-13-19(7-12-40)14-25(37-24)41-22-5-10-38(11-6-22)21(3-1-2-8-32)17-39-16-20(15-36-39)26-23-4-9-33-27(23)35-18-34-26/h4,9,13-16,18,21-22,40H,1-3,5-7,10-12,17H2,(H,33,34,35)/t21-/m0/s1.

What are the key properties of (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

(5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile has a molecular weight of 568.60 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is sourced from PubChem (CID 126584062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).