(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)

C34H34F6N12O2 — CID 158628868

About (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)

(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 158628868) has the molecular formula C34H34F6N12O2 and a molecular weight of 756.72 g/mol. Its IUPAC name is (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 158628868
• Molecular Formula: C34H34F6N12O2
• Molecular Weight: 756.72 g/mol
• Exact Mass: 756.28
• IUPAC Name: (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: CCCC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.CCC[C@H](CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/2C15H16N6.2C2HF3O/c2*1-2-3-12(4-6-16)21-9-11(8-20-21)14-13-5-7-17-15(13)19-10-18-14;2*3-2(4,5)1-6/h2*5,7-10,12H,2-4H2,1H3,(H,17,18,19);2*1H/t12-;;;/m1.../s1
• InChIKey: HYYANSDTVAMLBQ-CSIATVMVSA-N
• XLogP: 7.65
• TPSA: 200.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.72
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

The IUPAC name of (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) (CID 158628868) is (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde).

What is the SMILES notation for (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

The canonical SMILES for (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) is CCCC(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.CCC[C@H](CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is HYYANSDTVAMLBQ-CSIATVMVSA-N. The full InChI is InChI=1S/2C15H16N6.2C2HF3O/c2*1-2-3-12(4-6-16)21-9-11(8-20-21)14-13-5-7-17-15(13)19-10-18-14;2*3-2(4,5)1-6/h2*5,7-10,12H,2-4H2,1H3,(H,17,18,19);2*1H/t12-;;;/m1.../s1.

What are the key properties of (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

(3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 756.72 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;(3R)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 158628868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).