methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate

C25H27BrFN5O3 — CID 175252826

IUPACmethyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2cnn(C)c2OCCCC(C)Cn2c(N)nc3ccc(Br)cc32)c1
InChIInChI=1S/C25H27BrFN5O3/c1-15(14-32-22-12-17(26)7-9-21(22)30-25(32)28)5-4-10-35-23-19(13-29-31(23)2)18-11-16(24(33)34-3)6-8-20(18)27/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H2,28,30)
InChIKeyLQNDYOKKCQFLFO-UHFFFAOYSA-N
MW544.43 g/mol
LogP5.20
Rot. Bonds9

About methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate

methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate (PubChem CID 175252826) has the molecular formula C25H27BrFN5O3 and a molecular weight of 544.43 g/mol. Its IUPAC name is methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate
PubChem CID175252826
Molecular FormulaC25H27BrFN5O3
Molecular Weight544.43 g/mol
Exact Mass543.13
IUPAC Namemethyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(-c2cnn(C)c2OCCCC(C)Cn2c(N)nc3ccc(Br)cc32)c1
InChIInChI=1S/C25H27BrFN5O3/c1-15(14-32-22-12-17(26)7-9-21(22)30-25(32)28)5-4-10-35-23-19(13-29-31(23)2)18-11-16(24(33)34-3)6-8-20(18)27/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H2,28,30)
InChIKeyLQNDYOKKCQFLFO-UHFFFAOYSA-N
XLogP5.20
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate (CID 175252826) is methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(-c2cnn(C)c2OCCCC(C)Cn2c(N)nc3ccc(Br)cc32)c1.
What is the InChIKey of methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate?
The InChIKey is LQNDYOKKCQFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN5O3/c1-15(14-32-22-12-17(26)7-9-21(22)30-25(32)28)5-4-10-35-23-19(13-29-31(23)2)18-11-16(24(33)34-3)6-8-20(18)27/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H2,28,30).
What are the key properties of methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate?
methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate has a molecular weight of 544.43 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate is sourced from PubChem (CID 175252826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).