tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile

C49H34F8N10O6 — CID 175756757

About tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile

tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile (PubChem CID 175756757) has the molecular formula C49H34F8N10O6 and a molecular weight of 1010.86 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;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile
• PubChem CID: 175756757
• Molecular Formula: C49H34F8N10O6
• Molecular Weight: 1010.86 g/mol
• Exact Mass: 1010.25
• IUPAC Name: tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile
• SMILES: CC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21.N#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1
• InChI: InChI=1S/C27H21F4N5O4.C22H13F4N5O2/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;23-21(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/h4-13H,1-3H3,(H2,33,34,35);1-10,28H,(H2,29,30,31)
• InChIKey: WIGGJZXTGQJZHK-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 205.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.86
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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

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;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile (CID 175756757) is tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;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 tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?

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;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile is CC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21.N#Cc1cc(Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1.

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

The InChIKey is WIGGJZXTGQJZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O4.C22H13F4N5O2/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;23-21(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/h4-13H,1-3H3,(H2,33,34,35);1-10,28H,(H2,29,30,31).

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

tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;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 1010.86 g/mol, XLogP of 13.01, 8 rotatable bonds, 5 hydrogen bond donors, and 15 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;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 175756757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).