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

C19H20N6OS — CID 155253880

IUPAC3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1
InChIInChI=1S/C19H20N6OS/c1-12-22-10-16(27-12)15-9-23-19-14(5-7-21-19)18(15)24-13-3-2-8-25(11-13)17(26)4-6-20/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,23,24)/t13-/m1/s1
InChIKeyJOTOYJZVENYKPR-CYBMUJFWSA-N
MW380.48 g/mol
LogP3.31
Rot. Bonds4

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

3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253880) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253880
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1
InChIInChI=1S/C19H20N6OS/c1-12-22-10-16(27-12)15-9-23-19-14(5-7-21-19)18(15)24-13-3-2-8-25(11-13)17(26)4-6-20/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,23,24)/t13-/m1/s1
InChIKeyJOTOYJZVENYKPR-CYBMUJFWSA-N
XLogP3.31
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155253880) is 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1.
What is the InChIKey of 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is JOTOYJZVENYKPR-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-12-22-10-16(27-12)15-9-23-19-14(5-7-21-19)18(15)24-13-3-2-8-25(11-13)17(26)4-6-20/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,21,23,24)/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 380.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).