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

C18H18N6OS — CID 155254089

IUPAC3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3cscn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H18N6OS/c19-5-3-16(25)24-7-1-2-12(9-24)23-17-13-4-6-20-18(13)21-8-14(17)15-10-26-11-22-15/h4,6,8,10-12H,1-3,7,9H2,(H2,20,21,23)/t12-/m1/s1
InChIKeySAXOXXGBZDJWKH-GFCCVEGCSA-N
MW366.45 g/mol
LogP3.00
Rot. Bonds4

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

3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 155254089) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID155254089
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2c(-c3cscn3)cnc3[nH]ccc23)C1
InChIInChI=1S/C18H18N6OS/c19-5-3-16(25)24-7-1-2-12(9-24)23-17-13-4-6-20-18(13)21-8-14(17)15-10-26-11-22-15/h4,6,8,10-12H,1-3,7,9H2,(H2,20,21,23)/t12-/m1/s1
InChIKeySAXOXXGBZDJWKH-GFCCVEGCSA-N
XLogP3.00
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(3R)-3-[[5-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254054
3-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537
3-[3-[[5-(5-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253914
3-[(3R)-3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253897
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160
3-[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253839
cyclopropylmethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624650
2-cyano-N-[1-[4-[4-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylacetamide
CID 155254053
3-[(3R,5S)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254057
3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253845
3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253927
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile (CID 155254089) is 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2c(-c3cscn3)cnc3[nH]ccc23)C1.
What is the InChIKey of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is SAXOXXGBZDJWKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N6OS/c19-5-3-16(25)24-7-1-2-12(9-24)23-17-13-4-6-20-18(13)21-8-14(17)15-10-26-11-22-15/h4,6,8,10-12H,1-3,7,9H2,(H2,20,21,23)/t12-/m1/s1.
What are the key properties of 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile?
3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 366.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(3R)-3-[[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 155254089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).