methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)

C33H32F6N10O2 — CID 158890555

About methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)

methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 158890555) has the molecular formula C33H32F6N10O2 and a molecular weight of 714.68 g/mol. Its IUPAC name is methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 158890555
• Molecular Formula: C33H32F6N10O2
• Molecular Weight: 714.68 g/mol
• Exact Mass: 714.26
• IUPAC Name: methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: C.C[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.C[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/2C14H13N5.2C2HF3O.CH4/c2*1-10(2-5-15)19-9-11(8-18-19)12-3-6-16-14-13(12)4-7-17-14;2*3-2(4,5)1-6;/h2*3-4,6-10H,2H2,1H3,(H,16,17);2*1H;1H4/t2*10-;;;/m10.../s1
• InChIKey: JEEFUEYNLWXIRN-FMGGDNQFSA-N
• XLogP: 7.93
• TPSA: 174.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.68
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

The IUPAC name of methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) (CID 158890555) is methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde).

What is the SMILES notation for methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

The canonical SMILES for methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) is C.C[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.C[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is JEEFUEYNLWXIRN-FMGGDNQFSA-N. The full InChI is InChI=1S/2C14H13N5.2C2HF3O.CH4/c2*1-10(2-5-15)19-9-11(8-18-19)12-3-6-16-14-13(12)4-7-17-14;2*3-2(4,5)1-6;/h2*3-4,6-10H,2H2,1H3,(H,16,17);2*1H;1H4/t2*10-;;;/m10.../s1.

What are the key properties of methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?

methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 714.68 g/mol, XLogP of 7.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 158890555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).