4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole

C25H19FN6 — CID 145249634

IUPAC4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole
SMILESC=c1c(-c2nc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C=C(\C)c1cnccn1
InChIInChI=1S/C25H19FN6/c1-15(22-14-27-11-12-28-22)9-10-20-16(2)23(32-31-20)25-29-21-8-4-7-19(24(21)30-25)17-5-3-6-18(26)13-17/h3-14,31H,2H2,1H3,(H,29,30)/b15-9+,20-10+
InChIKeyKCQCAPLYMUHINA-SABIUBGXSA-N
MW422.47 g/mol
LogP3.84
Rot. Bonds4

About 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole

4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole (PubChem CID 145249634) has the molecular formula C25H19FN6 and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole
PubChem CID145249634
Molecular FormulaC25H19FN6
Molecular Weight422.47 g/mol
Exact Mass422.17
IUPAC Name4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole
SMILESC=c1c(-c2nc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C=C(\C)c1cnccn1
InChIInChI=1S/C25H19FN6/c1-15(22-14-27-11-12-28-22)9-10-20-16(2)23(32-31-20)25-29-21-8-4-7-19(24(21)30-25)17-5-3-6-18(26)13-17/h3-14,31H,2H2,1H3,(H,29,30)/b15-9+,20-10+
InChIKeyKCQCAPLYMUHINA-SABIUBGXSA-N
XLogP3.84
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluoro-5-methylphenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyridin-4-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145245170
2-[(5E)-4-methylidene-5-[(E)-3-(5-methyl-3-pyridinyl)but-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine
CID 145248838
N-[[5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145253420
5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253316
5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137109284
4-(3-fluorophenyl)-2-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-1H-benzimidazole;3-methylpyridine
CID 154654255
4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-(1,2,3,6-tetrahydropyridin-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-c]pyridine
CID 145254468
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145033208
3-fluoro-5-[2-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenol
CID 136943288
5-pyridin-3-yl-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137109752
2-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
CID 145244894
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137057302

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole?
The IUPAC name of 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole (CID 145249634) is 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole?
The canonical SMILES for 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole is C=c1c(-c2nc3c(-c4cccc(F)c4)cccc3[nH]2)n[nH]/c1=C/C=C(\C)c1cnccn1.
What is the InChIKey of 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole?
The InChIKey is KCQCAPLYMUHINA-SABIUBGXSA-N. The full InChI is InChI=1S/C25H19FN6/c1-15(22-14-27-11-12-28-22)9-10-20-16(2)23(32-31-20)25-29-21-8-4-7-19(24(21)30-25)17-5-3-6-18(26)13-17/h3-14,31H,2H2,1H3,(H,29,30)/b15-9+,20-10+.
What are the key properties of 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole?
4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole has a molecular weight of 422.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-[(5E)-4-methylidene-5-[(E)-3-pyrazin-2-ylbut-2-enylidene]-1H-pyrazol-3-yl]-1H-benzimidazole is sourced from PubChem (CID 145249634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).