5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

C21H21F3N6O2 — CID 155143074

IUPAC5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cn2c(N3CCCC(N)C3)nc3ccccc32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6.C2HF3O2/c20-10-16-8-7-14(11-22-16)12-25-18-6-2-1-5-17(18)23-19(25)24-9-3-4-15(21)13-24;3-2(4,5)1(6)7/h1-2,5-8,11,15H,3-4,9,12-13,21H2;(H,6,7)
InChIKeyAVDYFABXEVEUMG-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.91
Rot. Bonds3

About 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid

5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155143074) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID155143074
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(Cn2c(N3CCCC(N)C3)nc3ccccc32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N6.C2HF3O2/c20-10-16-8-7-14(11-22-16)12-25-18-6-2-1-5-17(18)23-19(25)24-9-3-4-15(21)13-24;3-2(4,5)1(6)7/h1-2,5-8,11,15H,3-4,9,12-13,21H2;(H,6,7)
InChIKeyAVDYFABXEVEUMG-UHFFFAOYSA-N
XLogP2.91
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S)-1-[1-[(6-isocyano-3-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619598
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
1-[1-[(4-chloro-3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155142908
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
(3S,4R)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]-4-methylpiperidin-3-amine;2,2,2-trifluoroacetic acid
CID 158879807
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
CID 155143026
(3S)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-ol
CID 97114323
4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
CID 155143042
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 138562492
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 155143074) is 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(Cn2c(N3CCCC(N)C3)nc3ccccc32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AVDYFABXEVEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6.C2HF3O2/c20-10-16-8-7-14(11-22-16)12-25-18-6-2-1-5-17(18)23-19(25)24-9-3-4-15(21)13-24;3-2(4,5)1(6)7/h1-2,5-8,11,15H,3-4,9,12-13,21H2;(H,6,7).
What are the key properties of 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid?
5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155143074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).