2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile

C20H17F2N7 — CID 154635697

IUPAC2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3ccc(C#N)cc32)nc1
InChIInChI=1S/C20H17F2N7/c21-20(22)5-6-28(12-18(20)25)19-27-16-4-2-13(8-23)7-17(16)29(19)11-15-3-1-14(9-24)10-26-15/h1-4,7,10,18H,5-6,11-12,25H2/t18-/m1/s1
InChIKeyGTUXFSJPSCHKCO-GOSISDBHSA-N
MW393.40 g/mol
LogP2.40
Rot. Bonds3

About 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile

2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile (PubChem CID 154635697) has the molecular formula C20H17F2N7 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile
PubChem CID154635697
Molecular FormulaC20H17F2N7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3ccc(C#N)cc32)nc1
InChIInChI=1S/C20H17F2N7/c21-20(22)5-6-28(12-18(20)25)19-27-16-4-2-13(8-23)7-17(16)29(19)11-15-3-1-14(9-24)10-26-15/h1-4,7,10,18H,5-6,11-12,25H2/t18-/m1/s1
InChIKeyGTUXFSJPSCHKCO-GOSISDBHSA-N
XLogP2.40
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile (CID 154635697) is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile is N#Cc1ccc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3ccc(C#N)cc32)nc1.
What is the InChIKey of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is GTUXFSJPSCHKCO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17F2N7/c21-20(22)5-6-28(12-18(20)25)19-27-16-4-2-13(8-23)7-17(16)29(19)11-15-3-1-14(9-24)10-26-15/h1-4,7,10,18H,5-6,11-12,25H2/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile?
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 393.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 154635697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).