3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile

C19H16F2N8 — CID 25182154

About 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile

3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile (PubChem CID 25182154) has the molecular formula C19H16F2N8 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
• PubChem CID: 25182154
• Molecular Formula: C19H16F2N8
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.15
• IUPAC Name: 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
• SMILES: Cc1c[nH]c2ncc(-c3nn(C(F)F)cc3-c3ccnc(NCCC#N)n3)cc12
• InChI: InChI=1S/C19H16F2N8/c1-11-8-25-17-13(11)7-12(9-26-17)16-14(10-29(28-16)18(20)21)15-3-6-24-19(27-15)23-5-2-4-22/h3,6-10,18H,2,5H2,1H3,(H,25,26)(H,23,24,27)
• InChIKey: CUTKJCDKJWMUKS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?

The IUPAC name of 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile (CID 25182154) is 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile.

What is the SMILES notation for 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?

The canonical SMILES for 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile is Cc1c[nH]c2ncc(-c3nn(C(F)F)cc3-c3ccnc(NCCC#N)n3)cc12.

What is the InChIKey of 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?

The InChIKey is CUTKJCDKJWMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8/c1-11-8-25-17-13(11)7-12(9-26-17)16-14(10-29(28-16)18(20)21)15-3-6-24-19(27-15)23-5-2-4-22/h3,6-10,18H,2,5H2,1H3,(H,25,26)(H,23,24,27).

What are the key properties of 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile?

3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile has a molecular weight of 394.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile is sourced from PubChem (CID 25182154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).