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

C18H15ClF3N7 — CID 154635645

IUPAC2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
SMILESN#Cc1cc(F)cc2nc(N3CCC(F)(F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c12
InChIInChI=1S/C18H15ClF3N7/c19-11-6-25-15(26-7-11)9-29-16-10(5-23)3-12(20)4-13(16)27-17(29)28-2-1-18(21,22)14(24)8-28/h3-4,6-7,14H,1-2,8-9,24H2/t14-/m1/s1
InChIKeyDMPDLJWACCUFIJ-CQSZACIVSA-N
MW421.81 g/mol
LogP2.71
Rot. Bonds3

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

2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile (PubChem CID 154635645) has the molecular formula C18H15ClF3N7 and a molecular weight of 421.81 g/mol. Its IUPAC name is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
PubChem CID154635645
Molecular FormulaC18H15ClF3N7
Molecular Weight421.81 g/mol
Exact Mass421.10
IUPAC Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile
SMILESN#Cc1cc(F)cc2nc(N3CCC(F)(F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c12
InChIInChI=1S/C18H15ClF3N7/c19-11-6-25-15(26-7-11)9-29-16-10(5-23)3-12(20)4-13(16)27-17(29)28-2-1-18(21,22)14(24)8-28/h3-4,6-7,14H,1-2,8-9,24H2/t14-/m1/s1
InChIKeyDMPDLJWACCUFIJ-CQSZACIVSA-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-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
The IUPAC name of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile (CID 154635645) is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile is N#Cc1cc(F)cc2nc(N3CCC(F)(F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c12.
What is the InChIKey of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
The InChIKey is DMPDLJWACCUFIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15ClF3N7/c19-11-6-25-15(26-7-11)9-29-16-10(5-23)3-12(20)4-13(16)27-17(29)28-2-1-18(21,22)14(24)8-28/h3-4,6-7,14H,1-2,8-9,24H2/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile?
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(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-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-chloropyrimidin-2-yl)methyl]-6-fluorobenzimidazole-4-carbonitrile is sourced from PubChem (CID 154635645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).