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

C27H21F4N5O4 — CID 175534939

IUPAC2-tert-butyl-6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid
SMILESCC(C)(C)c1cc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc2n1C(=O)O
InChIInChI=1S/C27H21F4N5O4/c1-25(2,3)22-8-14-4-5-15(10-19(14)36(22)24(37)38)34-23-12-17(9-18(13-32)35-23)33-16-6-7-20-21(11-16)40-27(30,31)26(28,29)39-20/h4-12H,1-3H3,(H,37,38)(H2,33,34,35)
InChIKeyJHGISWUDTZCDOX-UHFFFAOYSA-N
MW555.49 g/mol
LogP7.18
Rot. Bonds4

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

2-tert-butyl-6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid (PubChem CID 175534939) has the molecular formula C27H21F4N5O4 and a molecular weight of 555.49 g/mol. Its IUPAC name is 2-tert-butyl-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 Name2-tert-butyl-6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid
PubChem CID175534939
Molecular FormulaC27H21F4N5O4
Molecular Weight555.49 g/mol
Exact Mass555.15
IUPAC Name2-tert-butyl-6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid
SMILESCC(C)(C)c1cc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc2n1C(=O)O
InChIInChI=1S/C27H21F4N5O4/c1-25(2,3)22-8-14-4-5-15(10-19(14)36(22)24(37)38)34-23-12-17(9-18(13-32)35-23)33-16-6-7-20-21(11-16)40-27(30,31)26(28,29)39-20/h4-12H,1-3H3,(H,37,38)(H2,33,34,35)
InChIKeyJHGISWUDTZCDOX-UHFFFAOYSA-N
XLogP7.18
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 57.18
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 2-tert-butyl-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 2-tert-butyl-6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid (CID 175534939) is 2-tert-butyl-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 2-tert-butyl-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 2-tert-butyl-6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid is CC(C)(C)c1cc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc2n1C(=O)O.
What is the InChIKey of 2-tert-butyl-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 JHGISWUDTZCDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O4/c1-25(2,3)22-8-14-4-5-15(10-19(14)36(22)24(37)38)34-23-12-17(9-18(13-32)35-23)33-16-6-7-20-21(11-16)40-27(30,31)26(28,29)39-20/h4-12H,1-3H3,(H,37,38)(H2,33,34,35).
What are the key properties of 2-tert-butyl-6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylic acid?
2-tert-butyl-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 555.49 g/mol, XLogP of 7.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-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 175534939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).