6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile

C22H13F4N5O2 — CID 164538914

IUPAC6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C22H13F4N5O2/c23-21(24)22(25,26)33-19-9-14(3-4-18(19)32-21)29-15-7-16(11-27)31-20(10-15)30-13-2-1-12-5-6-28-17(12)8-13/h1-10,28H,(H2,29,30,31)
InChIKeyDUWJRUVWQVGUDD-UHFFFAOYSA-N
MW455.37 g/mol
LogP5.88
Rot. Bonds4

About 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile

6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile (PubChem CID 164538914) has the molecular formula C22H13F4N5O2 and a molecular weight of 455.37 g/mol. Its IUPAC name is 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile
PubChem CID164538914
Molecular FormulaC22H13F4N5O2
Molecular Weight455.37 g/mol
Exact Mass455.10
IUPAC Name6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C22H13F4N5O2/c23-21(24)22(25,26)33-19-9-14(3-4-18(19)32-21)29-15-7-16(11-27)31-20(10-15)30-13-2-1-12-5-6-28-17(12)8-13/h1-10,28H,(H2,29,30,31)
InChIKeyDUWJRUVWQVGUDD-UHFFFAOYSA-N
XLogP5.88
TPSA94.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
The IUPAC name of 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile (CID 164538914) is 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile is N#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1.
What is the InChIKey of 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
The InChIKey is DUWJRUVWQVGUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N5O2/c23-21(24)22(25,26)33-19-9-14(3-4-18(19)32-21)29-15-7-16(11-27)31-20(10-15)30-13-2-1-12-5-6-28-17(12)8-13/h1-10,28H,(H2,29,30,31).
What are the key properties of 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile has a molecular weight of 455.37 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile is sourced from PubChem (CID 164538914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).