1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile

C26H19F6N7OS — CID 146290101

IUPAC1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile
SMILESCCS(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nc(-n2cc(C#N)c(-c3ccc(F)cc3)c2)n1C
InChIInChI=1S/C26H19F6N7OS/c1-4-41(40)23-20(22-35-19-9-16(11-34-21(19)37(22)2)25(28,29)26(30,31)32)36-24(38(23)3)39-12-15(10-33)18(13-39)14-5-7-17(27)8-6-14/h5-9,11-13H,4H2,1-3H3
InChIKeyWJZKEDBBGPYKNU-UHFFFAOYSA-N
MW591.54 g/mol
LogP5.62
Rot. Bonds6

About 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile

1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile (PubChem CID 146290101) has the molecular formula C26H19F6N7OS and a molecular weight of 591.54 g/mol. Its IUPAC name is 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile
PubChem CID146290101
Molecular FormulaC26H19F6N7OS
Molecular Weight591.54 g/mol
Exact Mass591.13
IUPAC Name1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile
SMILESCCS(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nc(-n2cc(C#N)c(-c3ccc(F)cc3)c2)n1C
InChIInChI=1S/C26H19F6N7OS/c1-4-41(40)23-20(22-35-19-9-16(11-34-21(19)37(22)2)25(28,29)26(30,31)32)36-24(38(23)3)39-12-15(10-33)18(13-39)14-5-7-17(27)8-6-14/h5-9,11-13H,4H2,1-3H3
InChIKeyWJZKEDBBGPYKNU-UHFFFAOYSA-N
XLogP5.62
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
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 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile (CID 146290101) is 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile is CCS(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nc(-n2cc(C#N)c(-c3ccc(F)cc3)c2)n1C.
What is the InChIKey of 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile?
The InChIKey is WJZKEDBBGPYKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N7OS/c1-4-41(40)23-20(22-35-19-9-16(11-34-21(19)37(22)2)25(28,29)26(30,31)32)36-24(38(23)3)39-12-15(10-33)18(13-39)14-5-7-17(27)8-6-14/h5-9,11-13H,4H2,1-3H3.
What are the key properties of 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile?
1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile has a molecular weight of 591.54 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4-(4-fluorophenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 146290101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).