5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C23H13F6N7O2 — CID 159614550

IUPAC5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESN#CCC(c1cncc(C#N)c1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H13N7.C4F6O2/c20-4-1-18(14-7-13(8-21)9-22-10-14)26-12-15(11-25-26)16-2-5-23-19-17(16)3-6-24-19;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,5-7,9-12,18H,1H2,(H,23,24);
InChIKeyMNCUZAUPAPMJEW-UHFFFAOYSA-N
MW533.39 g/mol
LogP4.45
Rot. Bonds5

About 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione

5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159614550) has the molecular formula C23H13F6N7O2 and a molecular weight of 533.39 g/mol. Its IUPAC name is 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159614550
Molecular FormulaC23H13F6N7O2
Molecular Weight533.39 g/mol
Exact Mass533.10
IUPAC Name5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESN#CCC(c1cncc(C#N)c1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H13N7.C4F6O2/c20-4-1-18(14-7-13(8-21)9-22-10-14)26-12-15(11-25-26)16-2-5-23-19-17(16)3-6-24-19;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,5-7,9-12,18H,1H2,(H,23,24);
InChIKeyMNCUZAUPAPMJEW-UHFFFAOYSA-N
XLogP4.45
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159614550) is 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione is N#CCC(c1cncc(C#N)c1)n1cc(-c2ccnc3[nH]ccc23)cn1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is MNCUZAUPAPMJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7.C4F6O2/c20-4-1-18(14-7-13(8-21)9-22-10-14)26-12-15(11-25-26)16-2-5-23-19-17(16)3-6-24-19;5-3(6,7)1(11)2(12)4(8,9)10/h2-3,5-7,9-12,18H,1H2,(H,23,24);.
What are the key properties of 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 533.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyano-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]ethyl]pyridine-3-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159614550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).