6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid

C23H13F4N5O4 — CID 174215464

IUPAC6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid
SMILESN#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3ccn(C(=O)O)c3c2)n1
InChIInChI=1S/C23H13F4N5O4/c24-22(25)23(26,27)36-19-9-14(3-4-18(19)35-22)29-15-7-16(11-28)31-20(10-15)30-13-2-1-12-5-6-32(21(33)34)17(12)8-13/h1-10H,(H,33,34)(H2,29,30,31)
InChIKeyXOYNTSLXKZVSTO-UHFFFAOYSA-N
MW499.38 g/mol
LogP5.88
Rot. Bonds4

About 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid

6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid (PubChem CID 174215464) has the molecular formula C23H13F4N5O4 and a molecular weight of 499.38 g/mol. Its IUPAC name is 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid.

Molecular Properties

Compound Name6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid
PubChem CID174215464
Molecular FormulaC23H13F4N5O4
Molecular Weight499.38 g/mol
Exact Mass499.09
IUPAC Name6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid
SMILESN#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3ccn(C(=O)O)c3c2)n1
InChIInChI=1S/C23H13F4N5O4/c24-22(25)23(26,27)36-19-9-14(3-4-18(19)35-22)29-15-7-16(11-28)31-20(10-15)30-13-2-1-12-5-6-32(21(33)34)17(12)8-13/h1-10H,(H,33,34)(H2,29,30,31)
InChIKeyXOYNTSLXKZVSTO-UHFFFAOYSA-N
XLogP5.88
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid?
The IUPAC name of 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid (CID 174215464) is 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid.
What is the SMILES notation for 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid?
The canonical SMILES for 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid is N#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3ccn(C(=O)O)c3c2)n1.
What is the InChIKey of 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid?
The InChIKey is XOYNTSLXKZVSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N5O4/c24-22(25)23(26,27)36-19-9-14(3-4-18(19)35-22)29-15-7-16(11-28)31-20(10-15)30-13-2-1-12-5-6-32(21(33)34)17(12)8-13/h1-10H,(H,33,34)(H2,29,30,31).
What are the key properties of 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid?
6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid has a molecular weight of 499.38 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid is sourced from PubChem (CID 174215464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).