[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine

C19H20FN5O — CID 118941261

IUPAC[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine
SMILESCC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C(N)F)nc12
InChIInChI=1S/C19H20FN5O/c1-8-7-22-9(2)15(8)13-5-12(16-10(3)25-26-11(16)4)6-14-17(13)24-19(23-14)18(20)21/h5-6,18H,7,21H2,1-4H3,(H,23,24)
InChIKeyQNTOYXJXVOXAQS-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.01
Rot. Bonds3

About [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine

[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine (PubChem CID 118941261) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine.

Molecular Properties

Compound Name[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine
PubChem CID118941261
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine
SMILESCC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C(N)F)nc12
InChIInChI=1S/C19H20FN5O/c1-8-7-22-9(2)15(8)13-5-12(16-10(3)25-26-11(16)4)6-14-17(13)24-19(23-14)18(20)21/h5-6,18H,7,21H2,1-4H3,(H,23,24)
InChIKeyQNTOYXJXVOXAQS-UHFFFAOYSA-N
XLogP4.01
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?
The IUPAC name of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine (CID 118941261) is [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine.
What is the SMILES notation for [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?
The canonical SMILES for [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine is CC1=NCC(C)=C1c1cc(-c2c(C)noc2C)cc2[nH]c(C(N)F)nc12.
What is the InChIKey of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?
The InChIKey is QNTOYXJXVOXAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-8-7-22-9(2)15(8)13-5-12(16-10(3)25-26-11(16)4)6-14-17(13)24-19(23-14)18(20)21/h5-6,18H,7,21H2,1-4H3,(H,23,24).
What are the key properties of [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine?
[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine has a molecular weight of 353.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-benzimidazol-2-yl]-fluoromethanamine is sourced from PubChem (CID 118941261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).