2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile

C20H20N4O2 — CID 95143506

IUPAC2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC[C@@H]1CCN(Cc2ccc3c(c2)OC(=O)C3)C1
InChIInChI=1S/C20H20N4O2/c21-10-17-2-1-6-22-20(17)23-11-15-5-7-24(13-15)12-14-3-4-16-9-19(25)26-18(16)8-14/h1-4,6,8,15H,5,7,9,11-13H2,(H,22,23)/t15-/m0/s1
InChIKeyLBUNDFXMYJFWGT-HNNXBMFYSA-N
MW348.41 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile

2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 95143506) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
PubChem CID95143506
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NC[C@@H]1CCN(Cc2ccc3c(c2)OC(=O)C3)C1
InChIInChI=1S/C20H20N4O2/c21-10-17-2-1-6-22-20(17)23-11-15-5-7-24(13-15)12-14-3-4-16-9-19(25)26-18(16)8-14/h1-4,6,8,15H,5,7,9,11-13H2,(H,22,23)/t15-/m0/s1
InChIKeyLBUNDFXMYJFWGT-HNNXBMFYSA-N
XLogP2.35
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95146122
2-[[(3R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95142455
2-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95145917
N-benzyl-2-[(3S)-3-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]acetamide
CID 95144802
2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 49227412
2-[(3S)-3-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 95145608
2-[(1-benzylpyrrolidin-3-yl)methylamino]pyridine-3-sulfonamide
CID 154740686
3-[(1-ethylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80510426
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 95139694
2-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 115625296
2-(3,4-dihydro-2H-chromen-3-ylmethylamino)pyridine-3-carbonitrile
CID 47115313
3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80515476

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile (CID 95143506) is 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is N#Cc1cccnc1NC[C@@H]1CCN(Cc2ccc3c(c2)OC(=O)C3)C1.
What is the InChIKey of 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is LBUNDFXMYJFWGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-10-17-2-1-6-22-20(17)23-11-15-5-7-24(13-15)12-14-3-4-16-9-19(25)26-18(16)8-14/h1-4,6,8,15H,5,7,9,11-13H2,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile?
2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[(2-oxo-3H-1-benzofuran-6-yl)methyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 95143506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).