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

C22H12ClF4N5O2 — CID 164538805

IUPAC6-[(4-chloro-1H-indol-6-yl)amino]-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(Nc2cc(Cl)c3cc[nH]c3c2)n1
InChIInChI=1S/C22H12ClF4N5O2/c23-16-6-13(7-17-15(16)3-4-29-17)31-20-9-12(5-14(10-28)32-20)30-11-1-2-18-19(8-11)34-22(26,27)21(24,25)33-18/h1-9,29H,(H2,30,31,32)
InChIKeyZWFXFEMZOAVYBD-UHFFFAOYSA-N
MW489.82 g/mol
LogP6.53
Rot. Bonds4

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

6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile (PubChem CID 164538805) has the molecular formula C22H12ClF4N5O2 and a molecular weight of 489.82 g/mol. Its IUPAC name is 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile
PubChem CID164538805
Molecular FormulaC22H12ClF4N5O2
Molecular Weight489.82 g/mol
Exact Mass489.06
IUPAC Name6-[(4-chloro-1H-indol-6-yl)amino]-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(Nc2cc(Cl)c3cc[nH]c3c2)n1
InChIInChI=1S/C22H12ClF4N5O2/c23-16-6-13(7-17-15(16)3-4-29-17)31-20-9-12(5-14(10-28)32-20)30-11-1-2-18-19(8-11)34-22(26,27)21(24,25)33-18/h1-9,29H,(H2,30,31,32)
InChIKeyZWFXFEMZOAVYBD-UHFFFAOYSA-N
XLogP6.53
TPSA94.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.82
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 71728683
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 155549929
2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 155556928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 71447507
2-(2-chloro-6-fluorophenyl)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)imidazo[1,2-a]pyrimidin-3-amine
CID 20418628
N4-(3,4-ethylenedioxyphenyl)-5-fluoro-N2-[(1H)-indol-5-yl]-2,4-pyrimidinediamine
CID 22060662
N4-(3,4-ethylenedioxyphenyl)-5-fluoro-N2-[(1H)-indol-6-yl]-2,4-pyrimidinediamine
CID 22061109
2-(2-Chloro-6-fluorophenyl)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)imidazo[1,2-a]pyridine-6-carbonitrile
CID 67335745
4-chloro-N-(1H-indol-6-yl)-7-(trifluoromethoxy)quinolin-2-amine
CID 155412371
4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 164538844
6-[(4-chloro-1H-indol-6-yl)amino]-4-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrile
CID 164538845
6-[(4-chloro-1H-indol-6-yl)amino]-4-[3-chloro-5-(trifluoromethoxy)anilino]pyridine-2-carbonitrile
CID 164538848

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile (CID 164538805) is 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(4-chloro-1H-indol-6-yl)amino]-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(Nc2cc(Cl)c3cc[nH]c3c2)n1.
What is the InChIKey of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
The InChIKey is ZWFXFEMZOAVYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF4N5O2/c23-16-6-13(7-17-15(16)3-4-29-17)31-20-9-12(5-14(10-28)32-20)30-11-1-2-18-19(8-11)34-22(26,27)21(24,25)33-18/h1-9,29H,(H2,30,31,32).
What are the key properties of 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile?
6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile has a molecular weight of 489.82 g/mol, XLogP of 6.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1H-indol-6-yl)amino]-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile is sourced from PubChem (CID 164538805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).