2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

C26H26FN7O — CID 146450467

IUPAC2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)nc12
InChIInChI=1S/C26H26FN7O/c1-14-7-16(11-17(27)8-14)19-13-31-25(30)22(24(19)34-5-3-18(29)4-6-34)26-32-20-9-15(12-28)10-21(35-2)23(20)33-26/h7-11,13,18H,3-6,29H2,1-2H3,(H2,30,31)(H,32,33)
InChIKeyGWXXLUISNRRCDH-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.13
Rot. Bonds4

About 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile

2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (PubChem CID 146450467) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
PubChem CID146450467
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)nc12
InChIInChI=1S/C26H26FN7O/c1-14-7-16(11-17(27)8-14)19-13-31-25(30)22(24(19)34-5-3-18(29)4-6-34)26-32-20-9-15(12-28)10-21(35-2)23(20)33-26/h7-11,13,18H,3-6,29H2,1-2H3,(H2,30,31)(H,32,33)
InChIKeyGWXXLUISNRRCDH-UHFFFAOYSA-N
XLogP4.13
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (CID 146450467) is 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is COc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(C)cc(F)c4)c3N3CCC(N)CC3)nc12.
What is the InChIKey of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The InChIKey is GWXXLUISNRRCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-14-7-16(11-17(27)8-14)19-13-31-25(30)22(24(19)34-5-3-18(29)4-6-34)26-32-20-9-15(12-28)10-21(35-2)23(20)33-26/h7-11,13,18H,3-6,29H2,1-2H3,(H2,30,31)(H,32,33).
What are the key properties of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile has a molecular weight of 471.54 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 146450467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).