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

C19H22N6O2S2 — CID 155253968

IUPAC3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESCS(=O)(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)s1
InChIInChI=1S/C19H22N6O2S2/c1-29(26,27)16-11-23-19(28-16)15-10-22-18-14(5-7-21-18)17(15)24-13-4-2-8-25(12-13)9-3-6-20/h5,7,10-11,13H,2-4,8-9,12H2,1H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyDPRFUPPLLOKEEH-CYBMUJFWSA-N
MW430.56 g/mol
LogP2.88
Rot. Bonds6

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

3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 155253968) has the molecular formula C19H22N6O2S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID155253968
Molecular FormulaC19H22N6O2S2
Molecular Weight430.56 g/mol
Exact Mass430.12
IUPAC Name3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESCS(=O)(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)s1
InChIInChI=1S/C19H22N6O2S2/c1-29(26,27)16-11-23-19(28-16)15-10-22-18-14(5-7-21-18)17(15)24-13-4-2-8-25(12-13)9-3-6-20/h5,7,10-11,13H,2-4,8-9,12H2,1H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyDPRFUPPLLOKEEH-CYBMUJFWSA-N
XLogP2.88
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (CID 155253968) is 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is CS(=O)(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)s1.
What is the InChIKey of 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is DPRFUPPLLOKEEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N6O2S2/c1-29(26,27)16-11-23-19(28-16)15-10-22-18-14(5-7-21-18)17(15)24-13-4-2-8-25(12-13)9-3-6-20/h5,7,10-11,13H,2-4,8-9,12H2,1H3,(H2,21,22,24)/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 430.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 155253968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).