6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile

C16H22N4O2S — CID 133129655

IUPAC6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1Nc1cccc(C#N)n1
InChIInChI=1S/C16H22N4O2S/c1-11(2)14-9-20(23(21,22)13-6-7-13)10-15(14)19-16-5-3-4-12(8-17)18-16/h3-5,11,13-15H,6-7,9-10H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
InChIKeySOWRTASOSRLEQD-LSDHHAIUSA-N
MW334.45 g/mol
LogP1.81
Rot. Bonds5

About 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile

6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile (PubChem CID 133129655) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile
PubChem CID133129655
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile
SMILESCC(C)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1Nc1cccc(C#N)n1
InChIInChI=1S/C16H22N4O2S/c1-11(2)14-9-20(23(21,22)13-6-7-13)10-15(14)19-16-5-3-4-12(8-17)18-16/h3-5,11,13-15H,6-7,9-10H2,1-2H3,(H,18,19)/t14-,15+/m0/s1
InChIKeySOWRTASOSRLEQD-LSDHHAIUSA-N
XLogP1.81
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[(1R,2R)-2-methylcyclopropyl]amino]pyridine-2-carbonitrile
CID 126987207
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-2-carbonitrile
CID 64587165
2-[(6-cyano-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64817435
6-[[4-(methylamino)cyclohexyl]amino]pyridine-2-carbonitrile
CID 79111014
6-[(3-methylcyclopentyl)amino]pyridine-2-carbonitrile
CID 114546536
2-[(3R,4S)-3-[(6-cyano-2-pyridinyl)amino]-4-cyclopropylpyrrolidin-1-yl]-N,N-dimethylacetamide;hydrochloride
CID 154897785
6-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]pyridine-2-carbonitrile
CID 65471253
6-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-2-carbonitrile
CID 103680905
4-[(6-cyano-2-pyridinyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102628059
6-(1-cyclobutylethylamino)pyridine-2-carbonitrile
CID 115766717
6-(piperidin-4-ylamino)pyridine-2-carbonitrile
CID 64589581
6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile
CID 115658850

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile (CID 133129655) is 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile is CC(C)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@H]1Nc1cccc(C#N)n1.
What is the InChIKey of 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
The InChIKey is SOWRTASOSRLEQD-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11(2)14-9-20(23(21,22)13-6-7-13)10-15(14)19-16-5-3-4-12(8-17)18-16/h3-5,11,13-15H,6-7,9-10H2,1-2H3,(H,18,19)/t14-,15+/m0/s1.
What are the key properties of 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile?
6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile has a molecular weight of 334.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-1-cyclopropylsulfonyl-4-propan-2-ylpyrrolidin-3-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 133129655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).