1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C22H22FN5O — CID 136724694

IUPAC1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O/c23-14-4-6-15(7-5-14)28-13-19(29)20(21(28)24)22-25-17-9-8-16(12-18(17)26-22)27-10-2-1-3-11-27/h4-9,12,24,29H,1-3,10-11,13H2,(H,25,26)/b24-21-
InChIKeyYMHSZXKUBFPHLT-FLFQWRMESA-N
MW391.45 g/mol
LogP4.46
Rot. Bonds3

About 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724694) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724694
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O/c23-14-4-6-15(7-5-14)28-13-19(29)20(21(28)24)22-25-17-9-8-16(12-18(17)26-22)27-10-2-1-3-11-27/h4-9,12,24,29H,1-3,10-11,13H2,(H,25,26)/b24-21-
InChIKeyYMHSZXKUBFPHLT-FLFQWRMESA-N
XLogP4.46
TPSA79.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724755
1-(2-hydroxyphenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724716
methyl 2-[4-[3-hydroxy-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetate
CID 136724704
1-cyclohexyl-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724681
1-(4-anilinophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136724623
5-imino-1-(3-phenylmethoxyphenyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136726012
methyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724585
propan-2-yl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724587
5-imino-1-(3-methoxypropyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724682
5-imino-1-(2-phenylethyl)-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724660
5-imino-4-(6-methyl-1H-benzimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 136724080
1-(2-hydroxy-4-methylphenyl)-5-imino-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrrol-3-ol
CID 136724816

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724694) is 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccc(N4CCCCC4)cc3[nH]2)=C(O)CN1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is YMHSZXKUBFPHLT-FLFQWRMESA-N. The full InChI is InChI=1S/C22H22FN5O/c23-14-4-6-15(7-5-14)28-13-19(29)20(21(28)24)22-25-17-9-8-16(12-18(17)26-22)27-10-2-1-3-11-27/h4-9,12,24,29H,1-3,10-11,13H2,(H,25,26)/b24-21-.
What are the key properties of 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 391.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).