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

C18H16ClF2N7 — CID 150810009

IUPAC5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3ccc(Cl)cc32)cn1
InChIInChI=1S/C18H16ClF2N7/c19-11-1-2-14-15(5-11)28(9-13-8-24-12(6-22)7-25-13)17(26-14)27-4-3-18(20,21)16(23)10-27/h1-2,5,7-8,16H,3-4,9-10,23H2/t16-/m1/s1
InChIKeyKHRQUXLNRANNAG-MRXNPFEDSA-N
MW403.82 g/mol
LogP2.57
Rot. Bonds3

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

5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile (PubChem CID 150810009) has the molecular formula C18H16ClF2N7 and a molecular weight of 403.82 g/mol. Its IUPAC name is 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile
PubChem CID150810009
Molecular FormulaC18H16ClF2N7
Molecular Weight403.82 g/mol
Exact Mass403.11
IUPAC Name5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3ccc(Cl)cc32)cn1
InChIInChI=1S/C18H16ClF2N7/c19-11-1-2-14-15(5-11)28(9-13-8-24-12(6-22)7-25-13)17(26-14)27-4-3-18(20,21)16(23)10-27/h1-2,5,7-8,16H,3-4,9-10,23H2/t16-/m1/s1
InChIKeyKHRQUXLNRANNAG-MRXNPFEDSA-N
XLogP2.57
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile (CID 150810009) is 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile is N#Cc1cnc(Cn2c(N3CCC(F)(F)[C@H](N)C3)nc3ccc(Cl)cc32)cn1.
What is the InChIKey of 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile?
The InChIKey is KHRQUXLNRANNAG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClF2N7/c19-11-1-2-14-15(5-11)28(9-13-8-24-12(6-22)7-25-13)17(26-14)27-4-3-18(20,21)16(23)10-27/h1-2,5,7-8,16H,3-4,9-10,23H2/t16-/m1/s1.
What are the key properties of 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile?
5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile has a molecular weight of 403.82 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-6-chlorobenzimidazol-1-yl]methyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 150810009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).