6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

C20H13F3N8O2 — CID 66597815

IUPAC6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(C#N)n1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H12N8.C2HF3O2/c19-6-4-16(15-3-1-2-13(8-20)25-15)26-10-12(9-24-26)17-14-5-7-21-18(14)23-11-22-17;3-2(4,5)1(6)7/h1-3,5,7,9-11,16H,4H2,(H,21,22,23);(H,6,7)
InChIKeyZFBCIQBENSVBGL-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.22
Rot. Bonds4

About 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597815) has the molecular formula C20H13F3N8O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID66597815
Molecular FormulaC20H13F3N8O2
Molecular Weight454.37 g/mol
Exact Mass454.11
IUPAC Name6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(c1cccc(C#N)n1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H12N8.C2HF3O2/c19-6-4-16(15-3-1-2-13(8-20)25-15)26-10-12(9-24-26)17-14-5-7-21-18(14)23-11-22-17;3-2(4,5)1(6)7/h1-3,5,7,9-11,16H,4H2,(H,21,22,23);(H,6,7)
InChIKeyZFBCIQBENSVBGL-UHFFFAOYSA-N
XLogP3.22
TPSA157.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 66597815) is 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#CCC(c1cccc(C#N)n1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZFBCIQBENSVBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N8.C2HF3O2/c19-6-4-16(15-3-1-2-13(8-20)25-15)26-10-12(9-24-26)17-14-5-7-21-18(14)23-11-22-17;3-2(4,5)1(6)7/h1-3,5,7,9-11,16H,4H2,(H,21,22,23);(H,6,7).
What are the key properties of 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 454.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).