6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

C19H16Cl2F2N6 — CID 155143121

IUPAC6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC(F)(F)C(N)C3)nc3c(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H16Cl2F2N6/c20-12-5-14(21)17-15(6-12)29(9-13-2-1-11(7-24)8-26-13)18(27-17)28-4-3-19(22,23)16(25)10-28/h1-2,5-6,8,16H,3-4,9-10,25H2
InChIKeyAMPBALVUBKXWNE-UHFFFAOYSA-N
MW437.28 g/mol
LogP3.83
Rot. Bonds3

About 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 155143121) has the molecular formula C19H16Cl2F2N6 and a molecular weight of 437.28 g/mol. Its IUPAC name is 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID155143121
Molecular FormulaC19H16Cl2F2N6
Molecular Weight437.28 g/mol
Exact Mass436.08
IUPAC Name6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3CCC(F)(F)C(N)C3)nc3c(Cl)cc(Cl)cc32)nc1
InChIInChI=1S/C19H16Cl2F2N6/c20-12-5-14(21)17-15(6-12)29(9-13-2-1-11(7-24)8-26-13)18(27-17)28-4-3-19(22,23)16(25)10-28/h1-2,5-6,8,16H,3-4,9-10,25H2
InChIKeyAMPBALVUBKXWNE-UHFFFAOYSA-N
XLogP3.83
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (CID 155143121) is 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(Cn2c(N3CCC(F)(F)C(N)C3)nc3c(Cl)cc(Cl)cc32)nc1.
What is the InChIKey of 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is AMPBALVUBKXWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N6/c20-12-5-14(21)17-15(6-12)29(9-13-2-1-11(7-24)8-26-13)18(27-17)28-4-3-19(22,23)16(25)10-28/h1-2,5-6,8,16H,3-4,9-10,25H2.
What are the key properties of 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 437.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-amino-4,4-difluoropiperidin-1-yl)-4,6-dichlorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 155143121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).