7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile

C25H20FN7O — CID 135333117

IUPAC7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(-c3cnc[nH]3)cc2)ncn1
InChIInChI=1S/C25H20FN7O/c1-34-23-7-6-20(26)25-19(23)10-18(12-27)33(25)9-8-29-24-11-21(31-15-32-24)16-2-4-17(5-3-16)22-13-28-14-30-22/h2-7,10-11,13-15H,8-9H2,1H3,(H,28,30)(H,29,31,32)
InChIKeyNUJGSAXAYHXEBO-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.62
Rot. Bonds7

About 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile

7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile (PubChem CID 135333117) has the molecular formula C25H20FN7O and a molecular weight of 453.48 g/mol. Its IUPAC name is 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
PubChem CID135333117
Molecular FormulaC25H20FN7O
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(-c3cnc[nH]3)cc2)ncn1
InChIInChI=1S/C25H20FN7O/c1-34-23-7-6-20(26)25-19(23)10-18(12-27)33(25)9-8-29-24-11-21(31-15-32-24)16-2-4-17(5-3-16)22-13-28-14-30-22/h2-7,10-11,13-15H,8-9H2,1H3,(H,28,30)(H,29,31,32)
InChIKeyNUJGSAXAYHXEBO-UHFFFAOYSA-N
XLogP4.62
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The IUPAC name of 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile (CID 135333117) is 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The canonical SMILES for 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2ccc(-c3cnc[nH]3)cc2)ncn1.
What is the InChIKey of 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
The InChIKey is NUJGSAXAYHXEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c1-34-23-7-6-20(26)25-19(23)10-18(12-27)33(25)9-8-29-24-11-21(31-15-32-24)16-2-4-17(5-3-16)22-13-28-14-30-22/h2-7,10-11,13-15H,8-9H2,1H3,(H,28,30)(H,29,31,32).
What are the key properties of 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile?
7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile has a molecular weight of 453.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[2-[[6-[4-(1H-imidazol-5-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-4-methoxyindole-2-carbonitrile is sourced from PubChem (CID 135333117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).