2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide

C29H32FN7O — CID 164938169

IUPAC2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CC4CCC(C3)N4C)cc2)[nH]1
InChIInChI=1S/C29H32FN7O/c1-18(2)37-17-32-26(19-4-6-20(30)7-5-19)27(37)28-31-14-25(34-28)29(38)33-21-8-10-22(11-9-21)36-15-23-12-13-24(16-36)35(23)3/h4-11,14,17-18,23-24H,12-13,15-16H2,1-3H3,(H,31,34)(H,33,38)
InChIKeyWFCFDGNKGRDRLC-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.20
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide

2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938169) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide
PubChem CID164938169
Molecular FormulaC29H32FN7O
Molecular Weight513.62 g/mol
Exact Mass513.27
IUPAC Name2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide
SMILESCC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CC4CCC(C3)N4C)cc2)[nH]1
InChIInChI=1S/C29H32FN7O/c1-18(2)37-17-32-26(19-4-6-20(30)7-5-19)27(37)28-31-14-25(34-28)29(38)33-21-8-10-22(11-9-21)36-15-23-12-13-24(16-36)35(23)3/h4-11,14,17-18,23-24H,12-13,15-16H2,1-3H3,(H,31,34)(H,33,38)
InChIKeyWFCFDGNKGRDRLC-UHFFFAOYSA-N
XLogP5.20
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide (CID 164938169) is 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CC4CCC(C3)N4C)cc2)[nH]1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is WFCFDGNKGRDRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-18(2)37-17-32-26(19-4-6-20(30)7-5-19)27(37)28-31-14-25(34-28)29(38)33-21-8-10-22(11-9-21)36-15-23-12-13-24(16-36)35(23)3/h4-11,14,17-18,23-24H,12-13,15-16H2,1-3H3,(H,31,34)(H,33,38).
What are the key properties of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide?
2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).