7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile

C18H19N5O — CID 118456990

IUPAC7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile
SMILESCc1ccc(C)n1-c1noc2c(N3CC[C@@H](N)C3)cc(C#N)cc12
InChIInChI=1S/C18H19N5O/c1-11-3-4-12(2)23(11)18-15-7-13(9-19)8-16(17(15)24-21-18)22-6-5-14(20)10-22/h3-4,7-8,14H,5-6,10,20H2,1-2H3/t14-/m1/s1
InChIKeyVFIONACORJMCLX-CQSZACIVSA-N
MW321.38 g/mol
LogP2.64
Rot. Bonds2

About 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile

7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile (PubChem CID 118456990) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile
PubChem CID118456990
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile
SMILESCc1ccc(C)n1-c1noc2c(N3CC[C@@H](N)C3)cc(C#N)cc12
InChIInChI=1S/C18H19N5O/c1-11-3-4-12(2)23(11)18-15-7-13(9-19)8-16(17(15)24-21-18)22-6-5-14(20)10-22/h3-4,7-8,14H,5-6,10,20H2,1-2H3/t14-/m1/s1
InChIKeyVFIONACORJMCLX-CQSZACIVSA-N
XLogP2.64
TPSA84.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2,5-dimethylpyrrol-1-yl)-4-fluoro-1,2-benzoxazol-7-yl]pyrrolidin-3-amine;hydrochloride
CID 118456970
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
5-amino-3-(3-aminopyrrolidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 102795750
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
4-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67060660
3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
2-(3-aminopyrrolidin-1-yl)-5-phenylbenzonitrile
CID 67060455
2-[(3S)-3-aminopyrrolidin-1-yl]-4-phenylbenzonitrile;hydrochloride
CID 67060561
3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 171316593
2-[(3R)-3-aminopyrrolidin-1-yl]-6-fluorobenzonitrile
CID 94340829

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile?
The IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile (CID 118456990) is 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile.
What is the SMILES notation for 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile?
The canonical SMILES for 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile is Cc1ccc(C)n1-c1noc2c(N3CC[C@@H](N)C3)cc(C#N)cc12.
What is the InChIKey of 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile?
The InChIKey is VFIONACORJMCLX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N5O/c1-11-3-4-12(2)23(11)18-15-7-13(9-19)8-16(17(15)24-21-18)22-6-5-14(20)10-22/h3-4,7-8,14H,5-6,10,20H2,1-2H3/t14-/m1/s1.
What are the key properties of 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile?
7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-aminopyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)-1,2-benzoxazole-5-carbonitrile is sourced from PubChem (CID 118456990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).