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

C30H34F3N9O2 — CID 126584052

About (5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-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-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 126584052) has the molecular formula C30H34F3N9O2 and a molecular weight of 609.66 g/mol. Its IUPAC name is (5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-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-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
• PubChem CID: 126584052
• Molecular Formula: C30H34F3N9O2
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.28
• IUPAC Name: (5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-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(CN3CC(O)C3)cc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C30H34F3N9O2/c31-30(32,33)26-11-20(14-40-17-23(43)18-40)12-27(39-26)44-24-5-9-41(10-6-24)22(3-1-2-7-34)16-42-15-21(13-38-42)28-25-4-8-35-29(25)37-19-36-28/h4,8,11-13,15,19,22-24,43H,1-3,5-6,9-10,14,16-18H2,(H,35,36,37)/t22-/m0/s1
• InChIKey: JKHYVUHEDPYNHO-QFIPXVFZSA-N
• XLogP: 4.02
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3-hydroxyazetidin-1-yl)methyl]-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-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 126584052) is (5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-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-[(3-hydroxyazetidin-1-yl)methyl]-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-[(3-hydroxyazetidin-1-yl)methyl]-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(CN3CC(O)C3)cc(C(F)(F)F)n2)CC1.

What is the InChIKey of (5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-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 JKHYVUHEDPYNHO-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34F3N9O2/c31-30(32,33)26-11-20(14-40-17-23(43)18-40)12-27(39-26)44-24-5-9-41(10-6-24)22(3-1-2-7-34)16-42-15-21(13-38-42)28-25-4-8-35-29(25)37-19-36-28/h4,8,11-13,15,19,22-24,43H,1-3,5-6,9-10,14,16-18H2,(H,35,36,37)/t22-/m0/s1.

What are the key properties of (5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-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-[(3-hydroxyazetidin-1-yl)methyl]-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 609.66 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-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 126584052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).