3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C25H20FN5O2 — CID 143712883

IUPAC3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC#C/C=C\c1nc(COc2cc(F)c(Cc3c[nH]c4ncc(C#N)cc34)cc2OC)[nH]c1C
InChIInChI=1S/C25H20FN5O2/c1-4-5-6-21-15(2)30-24(31-21)14-33-23-10-20(26)17(9-22(23)32-3)8-18-13-29-25-19(18)7-16(11-27)12-28-25/h1,5-7,9-10,12-13H,8,14H2,2-3H3,(H,28,29)(H,30,31)/b6-5-
InChIKeyQKTAMKUUEKEUJW-WAYWQWQTSA-N
MW441.47 g/mol
LogP4.43
Rot. Bonds7

About 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 143712883) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID143712883
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC#C/C=C\c1nc(COc2cc(F)c(Cc3c[nH]c4ncc(C#N)cc34)cc2OC)[nH]c1C
InChIInChI=1S/C25H20FN5O2/c1-4-5-6-21-15(2)30-24(31-21)14-33-23-10-20(26)17(9-22(23)32-3)8-18-13-29-25-19(18)7-16(11-27)12-28-25/h1,5-7,9-10,12-13H,8,14H2,2-3H3,(H,28,29)(H,30,31)/b6-5-
InChIKeyQKTAMKUUEKEUJW-WAYWQWQTSA-N
XLogP4.43
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 143712883) is 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is C#C/C=C\c1nc(COc2cc(F)c(Cc3c[nH]c4ncc(C#N)cc34)cc2OC)[nH]c1C.
What is the InChIKey of 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QKTAMKUUEKEUJW-WAYWQWQTSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-4-5-6-21-15(2)30-24(31-21)14-33-23-10-20(26)17(9-22(23)32-3)8-18-13-29-25-19(18)7-16(11-27)12-28-25/h1,5-7,9-10,12-13H,8,14H2,2-3H3,(H,28,29)(H,30,31)/b6-5-.
What are the key properties of 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 441.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 143712883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).