3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C23H27Cl2FN4O — CID 119890966

IUPAC3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCc1cc(-c2nc3cc(F)ccc3n2C)ccc1NC(=O)C1C2CCC(C2)C1N.Cl.Cl
InChIInChI=1S/C23H25FN4O.2ClH/c1-12-9-15(22-26-18-11-16(24)6-8-19(18)28(22)2)5-7-17(12)27-23(29)20-13-3-4-14(10-13)21(20)25;;/h5-9,11,13-14,20-21H,3-4,10,25H2,1-2H3,(H,27,29);2*1H
InChIKeyAIZYDJCAWLNLOR-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.84
Rot. Bonds3

About 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 119890966) has the molecular formula C23H27Cl2FN4O and a molecular weight of 465.40 g/mol. Its IUPAC name is 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID119890966
Molecular FormulaC23H27Cl2FN4O
Molecular Weight465.40 g/mol
Exact Mass464.15
IUPAC Name3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCc1cc(-c2nc3cc(F)ccc3n2C)ccc1NC(=O)C1C2CCC(C2)C1N.Cl.Cl
InChIInChI=1S/C23H25FN4O.2ClH/c1-12-9-15(22-26-18-11-16(24)6-8-19(18)28(22)2)5-7-17(12)27-23(29)20-13-3-4-14(10-13)21(20)25;;/h5-9,11,13-14,20-21H,3-4,10,25H2,1-2H3,(H,27,29);2*1H
InChIKeyAIZYDJCAWLNLOR-UHFFFAOYSA-N
XLogP4.84
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 119890966) is 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is Cc1cc(-c2nc3cc(F)ccc3n2C)ccc1NC(=O)C1C2CCC(C2)C1N.Cl.Cl.
What is the InChIKey of 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is AIZYDJCAWLNLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O.2ClH/c1-12-9-15(22-26-18-11-16(24)6-8-19(18)28(22)2)5-7-17(12)27-23(29)20-13-3-4-14(10-13)21(20)25;;/h5-9,11,13-14,20-21H,3-4,10,25H2,1-2H3,(H,27,29);2*1H.
What are the key properties of 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 465.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(5-fluoro-1-methylbenzimidazol-2-yl)-2-methylphenyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119890966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).