(5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

C29H33F3N10O — CID 138627849

About (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

(5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 138627849) has the molecular formula C29H33F3N10O and a molecular weight of 594.65 g/mol. Its IUPAC name is (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

Molecular Properties

• Compound Name: (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
• PubChem CID: 138627849
• Molecular Formula: C29H33F3N10O
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.28
• IUPAC Name: (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-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(CN3CCC3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C29H33F3N10O/c30-29(31,32)28-38-21(17-40-10-3-11-40)14-25(39-28)43-23-6-12-41(13-7-23)22(4-1-2-8-33)18-42-16-20(15-37-42)26-24-5-9-34-27(24)36-19-35-26/h5,9,14-16,19,22-23H,1-4,6-7,10-13,17-18H2,(H,34,35,36)/t22-/m0/s1
• InChIKey: JJSBKMXEJXBUHL-QFIPXVFZSA-N
• XLogP: 4.44
• TPSA: 124.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
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-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The IUPAC name of (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 138627849) is (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-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-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The canonical SMILES for (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-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(CN3CCC3)nc(C(F)(F)F)n2)CC1.

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

The InChIKey is JJSBKMXEJXBUHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33F3N10O/c30-29(31,32)28-38-21(17-40-10-3-11-40)14-25(39-28)43-23-6-12-41(13-7-23)22(4-1-2-8-33)18-42-16-20(15-37-42)26-24-5-9-34-27(24)36-19-35-26/h5,9,14-16,19,22-23H,1-4,6-7,10-13,17-18H2,(H,34,35,36)/t22-/m0/s1.

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

(5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile has a molecular weight of 594.65 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-[6-(azetidin-1-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is sourced from PubChem (CID 138627849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).