3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C21H22N6O3 — CID 155253853

IUPAC3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)o1
InChIInChI=1S/C21H22N6O3/c1-12-7-14(11-27(10-12)18(29)3-5-22)26-19-15-4-6-23-20(15)24-8-16(19)21-25-9-17(30-21)13(2)28/h4,6,8-9,12,14H,3,7,10-11H2,1-2H3,(H2,23,24,26)/t12-,14+/m0/s1
InChIKeyIQHNNCWSDMBQPG-GXTWGEPZSA-N
MW406.45 g/mol
LogP2.98
Rot. Bonds5

About 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155253853) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID155253853
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)o1
InChIInChI=1S/C21H22N6O3/c1-12-7-14(11-27(10-12)18(29)3-5-22)26-19-15-4-6-23-20(15)24-8-16(19)21-25-9-17(30-21)13(2)28/h4,6,8-9,12,14H,3,7,10-11H2,1-2H3,(H2,23,24,26)/t12-,14+/m0/s1
InChIKeyIQHNNCWSDMBQPG-GXTWGEPZSA-N
XLogP2.98
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile with MolForge

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Related Compounds

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
3-[3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254111
3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253940
3-[(3S,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155257011
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-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254057
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
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
3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 155253883
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
5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole
CID 167168861
3-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155253853) is 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)o1.
What is the InChIKey of 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is IQHNNCWSDMBQPG-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-12-7-14(11-27(10-12)18(29)3-5-22)26-19-15-4-6-23-20(15)24-8-16(19)21-25-9-17(30-21)13(2)28/h4,6,8-9,12,14H,3,7,10-11H2,1-2H3,(H2,23,24,26)/t12-,14+/m0/s1.
What are the key properties of 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 406.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155253853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).