(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride

C13H19ClN4O2S — CID 127021179

IUPAC(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.Cn1cc([C@@H]2CN(S(C)(=O)=O)C[C@H]2N)c2ccncc21
InChIInChI=1S/C13H18N4O2S.ClH/c1-16-6-10(9-3-4-15-5-13(9)16)11-7-17(8-12(11)14)20(2,18)19;/h3-6,11-12H,7-8,14H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyVBRLJFMYGCFTOG-ZVWHLABXSA-N
MW330.84 g/mol
LogP0.68
Rot. Bonds2

About (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride

(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 127021179) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID127021179
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.Cn1cc([C@@H]2CN(S(C)(=O)=O)C[C@H]2N)c2ccncc21
InChIInChI=1S/C13H18N4O2S.ClH/c1-16-6-10(9-3-4-15-5-13(9)16)11-7-17(8-12(11)14)20(2,18)19;/h3-6,11-12H,7-8,14H2,1-2H3;1H/t11-,12+;/m0./s1
InChIKeyVBRLJFMYGCFTOG-ZVWHLABXSA-N
XLogP0.68
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride (CID 127021179) is (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride is Cl.Cn1cc([C@@H]2CN(S(C)(=O)=O)C[C@H]2N)c2ccncc21.
What is the InChIKey of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is VBRLJFMYGCFTOG-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H18N4O2S.ClH/c1-16-6-10(9-3-4-15-5-13(9)16)11-7-17(8-12(11)14)20(2,18)19;/h3-6,11-12H,7-8,14H2,1-2H3;1H/t11-,12+;/m0./s1.
What are the key properties of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 330.84 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 127021179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).