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

C25H23F2N7 — CID 135329391

IUPAC2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(F)cc(-c2cnc(N)c(-c3nc4c(F)cc(C#N)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C25H23F2N7/c1-13-6-15(10-16(26)7-13)18-12-31-24(30)21(23(18)34-4-2-17(29)3-5-34)25-32-20-9-14(11-28)8-19(27)22(20)33-25/h6-10,12,17H,2-5,29H2,1H3,(H2,30,31)(H,32,33)
InChIKeyUQAUUASAHIERPH-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.26
Rot. Bonds3

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

2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile (PubChem CID 135329391) has the molecular formula C25H23F2N7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile
PubChem CID135329391
Molecular FormulaC25H23F2N7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile
SMILESCc1cc(F)cc(-c2cnc(N)c(-c3nc4c(F)cc(C#N)cc4[nH]3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C25H23F2N7/c1-13-6-15(10-16(26)7-13)18-12-31-24(30)21(23(18)34-4-2-17(29)3-5-34)25-32-20-9-14(11-28)8-19(27)22(20)33-25/h6-10,12,17H,2-5,29H2,1H3,(H2,30,31)(H,32,33)
InChIKeyUQAUUASAHIERPH-UHFFFAOYSA-N
XLogP4.26
TPSA120.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-fluoro-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile (CID 135329391) is 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-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-fluoro-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile is Cc1cc(F)cc(-c2cnc(N)c(-c3nc4c(F)cc(C#N)cc4[nH]3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile?
The InChIKey is UQAUUASAHIERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7/c1-13-6-15(10-16(26)7-13)18-12-31-24(30)21(23(18)34-4-2-17(29)3-5-34)25-32-20-9-14(11-28)8-19(27)22(20)33-25/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-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile?
2-[2-amino-4-(4-aminopiperidin-1-yl)-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-7-fluoro-3H-benzimidazole-5-carbonitrile has a molecular weight of 459.50 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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-fluoro-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 135329391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).