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

C27H21F4N5O4 — CID 164538881

IUPACtert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21
InChIInChI=1S/C27H21F4N5O4/c1-25(2,3)40-24(37)36-9-8-15-4-5-16(11-20(15)36)34-23-13-18(10-19(14-32)35-23)33-17-6-7-21-22(12-17)39-27(30,31)26(28,29)38-21/h4-13H,1-3H3,(H2,33,34,35)
InChIKeySGRTXHCPYCFKSW-UHFFFAOYSA-N
MW555.49 g/mol
LogP7.14
Rot. Bonds4

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

tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate (PubChem CID 164538881) has the molecular formula C27H21F4N5O4 and a molecular weight of 555.49 g/mol. Its IUPAC name is tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate
PubChem CID164538881
Molecular FormulaC27H21F4N5O4
Molecular Weight555.49 g/mol
Exact Mass555.15
IUPAC Nametert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21
InChIInChI=1S/C27H21F4N5O4/c1-25(2,3)40-24(37)36-9-8-15-4-5-16(11-20(15)36)34-23-13-18(10-19(14-32)35-23)33-17-6-7-21-22(12-17)39-27(30,31)26(28,29)38-21/h4-13H,1-3H3,(H2,33,34,35)
InChIKeySGRTXHCPYCFKSW-UHFFFAOYSA-N
XLogP7.14
TPSA110.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate (CID 164538881) is tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21.
What is the InChIKey of tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
The InChIKey is SGRTXHCPYCFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O4/c1-25(2,3)40-24(37)36-9-8-15-4-5-16(11-20(15)36)34-23-13-18(10-19(14-32)35-23)33-17-6-7-21-22(12-17)39-27(30,31)26(28,29)38-21/h4-13H,1-3H3,(H2,33,34,35).
What are the key properties of tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate has a molecular weight of 555.49 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate is sourced from PubChem (CID 164538881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).