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

C25H19F3N10O2 — CID 66820820

IUPAC2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(C1CCN(c2nccc(C#N)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N10.C2HF3O2/c24-5-1-20(16-4-8-32(12-16)23-19(10-26)15(9-25)2-6-28-23)33-13-17(11-31-33)21-18-3-7-27-22(18)30-14-29-21;3-2(4,5)1(6)7/h2-3,6-7,11,13-14,16,20H,1,4,8,12H2,(H,27,29,30);(H,6,7)
InChIKeyONQZGJCMZOGOFR-UHFFFAOYSA-N
MW548.49 g/mol
LogP3.57
Rot. Bonds5

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

2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66820820) has the molecular formula C25H19F3N10O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid
PubChem CID66820820
Molecular FormulaC25H19F3N10O2
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC Name2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CCC(C1CCN(c2nccc(C#N)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N10.C2HF3O2/c24-5-1-20(16-4-8-32(12-16)23-19(10-26)15(9-25)2-6-28-23)33-13-17(11-31-33)21-18-3-7-27-22(18)30-14-29-21;3-2(4,5)1(6)7/h2-3,6-7,11,13-14,16,20H,1,4,8,12H2,(H,27,29,30);(H,6,7)
InChIKeyONQZGJCMZOGOFR-UHFFFAOYSA-N
XLogP3.57
TPSA184.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid (CID 66820820) is 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid is N#CCC(C1CCN(c2nccc(C#N)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ONQZGJCMZOGOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N10.C2HF3O2/c24-5-1-20(16-4-8-32(12-16)23-19(10-26)15(9-25)2-6-28-23)33-13-17(11-31-33)21-18-3-7-27-22(18)30-14-29-21;3-2(4,5)1(6)7/h2-3,6-7,11,13-14,16,20H,1,4,8,12H2,(H,27,29,30);(H,6,7).
What are the key properties of 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid?
2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 548.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66820820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).