5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C21H14F5N7O2 — CID 68906876

About 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68906876) has the molecular formula C21H14F5N7O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 68906876
• Molecular Formula: C21H14F5N7O2
• Molecular Weight: 491.38 g/mol
• Exact Mass: 491.11
• IUPAC Name: 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1cncc(C(CC=C(F)F)n2cc(-c3ncnc4[nH]ccc34)cn2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H13F2N7.C2HF3O2/c20-17(21)2-1-16(13-5-12(6-22)7-23-8-13)28-10-14(9-27-28)18-15-3-4-24-19(15)26-11-25-18;3-2(4,5)1(6)7/h2-5,7-11,16H,1H2,(H,24,25,26);(H,6,7)
• InChIKey: GDFPZJTWKDKBPK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 133.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 68906876) is 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cncc(C(CC=C(F)F)n2cc(-c3ncnc4[nH]ccc34)cn2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is GDFPZJTWKDKBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7.C2HF3O2/c20-17(21)2-1-16(13-5-12(6-22)7-23-8-13)28-10-14(9-27-28)18-15-3-4-24-19(15)26-11-25-18;3-2(4,5)1(6)7/h2-5,7-11,16H,1H2,(H,24,25,26);(H,6,7).

What are the key properties of 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?

5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 491.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68906876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).