3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C19H20N6O2S2 — CID 155253963

IUPAC3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCS(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1
InChIInChI=1S/C19H20N6O2S2/c1-29(27)16-10-23-19(28-16)14-9-22-18-13(5-7-21-18)17(14)24-12-3-2-8-25(11-12)15(26)4-6-20/h5,7,9-10,12H,2-4,8,11H2,1H3,(H2,21,22,24)/t12-,29?/m1/s1
InChIKeyHEKNEJNJCNCRKR-ICTCQJIBSA-N
MW428.54 g/mol
LogP2.74
Rot. Bonds5

About 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253963) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253963
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCS(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1
InChIInChI=1S/C19H20N6O2S2/c1-29(27)16-10-23-19(28-16)14-9-22-18-13(5-7-21-18)17(14)24-12-3-2-8-25(11-12)15(26)4-6-20/h5,7,9-10,12H,2-4,8,11H2,1H3,(H2,21,22,24)/t12-,29?/m1/s1
InChIKeyHEKNEJNJCNCRKR-ICTCQJIBSA-N
XLogP2.74
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155253963) is 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CS(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1.
What is the InChIKey of 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is HEKNEJNJCNCRKR-ICTCQJIBSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-29(27)16-10-23-19(28-16)14-9-22-18-13(5-7-21-18)17(14)24-12-3-2-8-25(11-12)15(26)4-6-20/h5,7,9-10,12H,2-4,8,11H2,1H3,(H2,21,22,24)/t12-,29?/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 428.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).