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

C22H21F2N5O — CID 136724755

IUPAC1-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C22H21F2N5O/c23-13-4-7-18(15(24)10-13)29-12-19(30)20(21(29)25)22-26-16-6-5-14(11-17(16)27-22)28-8-2-1-3-9-28/h4-7,10-11,25,30H,1-3,8-9,12H2,(H,26,27)/b25-21-
InChIKeyBCHSMULEHJVKQE-DAFNUICNSA-N
MW409.44 g/mol
LogP4.60
Rot. Bonds3

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

1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136724755) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136724755
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name1-(2,4-difluorophenyl)-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)cc1F
InChIInChI=1S/C22H21F2N5O/c23-13-4-7-18(15(24)10-13)29-12-19(30)20(21(29)25)22-26-16-6-5-14(11-17(16)27-22)28-8-2-1-3-9-28/h4-7,10-11,25,30H,1-3,8-9,12H2,(H,26,27)/b25-21-
InChIKeyBCHSMULEHJVKQE-DAFNUICNSA-N
XLogP4.60
TPSA79.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136724755) is 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(2,4-difluorophenyl)-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)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is BCHSMULEHJVKQE-DAFNUICNSA-N. The full InChI is InChI=1S/C22H21F2N5O/c23-13-4-7-18(15(24)10-13)29-12-19(30)20(21(29)25)22-26-16-6-5-14(11-17(16)27-22)28-8-2-1-3-9-28/h4-7,10-11,25,30H,1-3,8-9,12H2,(H,26,27)/b25-21-.
What are the key properties of 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 409.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-imino-4-(6-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136724755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).