2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile

C18H15ClF3N7 — CID 155143021

IUPAC2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
SMILESN#Cc1cc(F)cc2c1nc(N1CCC(F)(F)C(N)C1)n2Cc1ncc(Cl)cn1
InChIInChI=1S/C18H15ClF3N7/c19-11-6-25-15(26-7-11)9-29-13-4-12(20)3-10(5-23)16(13)27-17(29)28-2-1-18(21,22)14(24)8-28/h3-4,6-7,14H,1-2,8-9,24H2
InChIKeyCIBPZVRHWWWFND-UHFFFAOYSA-N
MW421.81 g/mol
LogP2.71
Rot. Bonds3

About 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile

2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile (PubChem CID 155143021) has the molecular formula C18H15ClF3N7 and a molecular weight of 421.81 g/mol. Its IUPAC name is 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
PubChem CID155143021
Molecular FormulaC18H15ClF3N7
Molecular Weight421.81 g/mol
Exact Mass421.10
IUPAC Name2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
SMILESN#Cc1cc(F)cc2c1nc(N1CCC(F)(F)C(N)C1)n2Cc1ncc(Cl)cn1
InChIInChI=1S/C18H15ClF3N7/c19-11-6-25-15(26-7-11)9-29-13-4-12(20)3-10(5-23)16(13)27-17(29)28-2-1-18(21,22)14(24)8-28/h3-4,6-7,14H,1-2,8-9,24H2
InChIKeyCIBPZVRHWWWFND-UHFFFAOYSA-N
XLogP2.71
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
The IUPAC name of 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile (CID 155143021) is 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile is N#Cc1cc(F)cc2c1nc(N1CCC(F)(F)C(N)C1)n2Cc1ncc(Cl)cn1.
What is the InChIKey of 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
The InChIKey is CIBPZVRHWWWFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N7/c19-11-6-25-15(26-7-11)9-29-13-4-12(20)3-10(5-23)16(13)27-17(29)28-2-1-18(21,22)14(24)8-28/h3-4,6-7,14H,1-2,8-9,24H2.
What are the key properties of 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile has a molecular weight of 421.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4,4-difluoropiperidin-1-yl)-1-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile is sourced from PubChem (CID 155143021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).