4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile

C23H23N5O — CID 11531115

IUPAC4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3cc(C#N)nc(C#N)c3)ccc2o1
InChIInChI=1S/C23H23N5O/c1-16-3-2-7-28(16)8-6-22-10-18-9-17(4-5-23(18)29-22)15-26-19-11-20(13-24)27-21(12-19)14-25/h4-5,9-12,16H,2-3,6-8,15H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyUFYKEIQZMJXXNM-MRXNPFEDSA-N
MW385.47 g/mol
LogP4.21
Rot. Bonds6

About 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile

4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile (PubChem CID 11531115) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile.

Molecular Properties

Compound Name4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile
PubChem CID11531115
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3cc(C#N)nc(C#N)c3)ccc2o1
InChIInChI=1S/C23H23N5O/c1-16-3-2-7-28(16)8-6-22-10-18-9-17(4-5-23(18)29-22)15-26-19-11-20(13-24)27-21(12-19)14-25/h4-5,9-12,16H,2-3,6-8,15H2,1H3,(H,26,27)/t16-/m1/s1
InChIKeyUFYKEIQZMJXXNM-MRXNPFEDSA-N
XLogP4.21
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile?
The IUPAC name of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile (CID 11531115) is 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile.
What is the SMILES notation for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile?
The canonical SMILES for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile is C[C@@H]1CCCN1CCc1cc2cc(CNc3cc(C#N)nc(C#N)c3)ccc2o1.
What is the InChIKey of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile?
The InChIKey is UFYKEIQZMJXXNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N5O/c1-16-3-2-7-28(16)8-6-22-10-18-9-17(4-5-23(18)29-22)15-26-19-11-20(13-24)27-21(12-19)14-25/h4-5,9-12,16H,2-3,6-8,15H2,1H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile?
4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile has a molecular weight of 385.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methylamino]pyridine-2,6-dicarbonitrile is sourced from PubChem (CID 11531115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).