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

C25H23ClFN7O — CID 146450393

IUPAC2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(Cl)c4)c3N3CCC(N)CC3)nc12
InChIInChI=1S/C25H23ClFN7O/c1-35-20-7-13(11-28)6-19-22(20)33-25(32-19)21-23(34-4-2-17(29)3-5-34)18(12-31-24(21)30)14-8-15(26)10-16(27)9-14/h6-10,12,17H,2-5,29H2,1H3,(H2,30,31)(H,32,33)
InChIKeyXWCLWYVYMUTYNP-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.47
Rot. Bonds4

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

2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (PubChem CID 146450393) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
PubChem CID146450393
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile
SMILESCOc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(Cl)c4)c3N3CCC(N)CC3)nc12
InChIInChI=1S/C25H23ClFN7O/c1-35-20-7-13(11-28)6-19-22(20)33-25(32-19)21-23(34-4-2-17(29)3-5-34)18(12-31-24(21)30)14-8-15(26)10-16(27)9-14/h6-10,12,17H,2-5,29H2,1H3,(H2,30,31)(H,32,33)
InChIKeyXWCLWYVYMUTYNP-UHFFFAOYSA-N
XLogP4.47
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.47
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-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile (CID 146450393) is 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is COc1cc(C#N)cc2[nH]c(-c3c(N)ncc(-c4cc(F)cc(Cl)c4)c3N3CCC(N)CC3)nc12.
What is the InChIKey of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
The InChIKey is XWCLWYVYMUTYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-35-20-7-13(11-28)6-19-22(20)33-25(32-19)21-23(34-4-2-17(29)3-5-34)18(12-31-24(21)30)14-8-15(26)10-16(27)9-14/h6-10,12,17H,2-5,29H2,1H3,(H2,30,31)(H,32,33).
What are the key properties of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile?
2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile has a molecular weight of 491.96 g/mol, XLogP of 4.47, 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-chloro-5-fluorophenyl)-3-pyridinyl]-7-methoxy-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 146450393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).