2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C21H19N7O3S — CID 167593460

IUPAC2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1
InChIInChI=1S/C21H19N7O3S/c1-12-27-28-21(31-12)17-10-25-20-16(3-5-24-20)19(17)26-15-6-14(7-15)11-32(29,30)18-8-13(9-22)2-4-23-18/h2-5,8,10,14-15H,6-7,11H2,1H3,(H2,24,25,26)
InChIKeyQIPJRKYXYUKCKP-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.85
Rot. Bonds6

About 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167593460) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
PubChem CID167593460
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1
InChIInChI=1S/C21H19N7O3S/c1-12-27-28-21(31-12)17-10-25-20-16(3-5-24-20)19(17)26-15-6-14(7-15)11-32(29,30)18-8-13(9-22)2-4-23-18/h2-5,8,10,14-15H,6-7,11H2,1H3,(H2,24,25,26)
InChIKeyQIPJRKYXYUKCKP-UHFFFAOYSA-N
XLogP2.85
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

3-[(3R,5S)-3-[[5-[5-(fluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253874
1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine
CID 67528416
3-[(3S,5R)-3-methyl-5-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253884
3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253937
3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 155254025
3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254110
3-[(3R)-3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155264181
3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
CID 155599694
3-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-N-propylsulfanylcyclobutane-1,3-diamine
CID 155599699
4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599706
4-cyano-N-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599710
ethyl 4-[[3-[(4-cyano-2-pyridinyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 155599720

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167593460) is 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is Cc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.
What is the InChIKey of 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The InChIKey is QIPJRKYXYUKCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-12-27-28-21(31-12)17-10-25-20-16(3-5-24-20)19(17)26-15-6-14(7-15)11-32(29,30)18-8-13(9-22)2-4-23-18/h2-5,8,10,14-15H,6-7,11H2,1H3,(H2,24,25,26).
What are the key properties of 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 449.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167593460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).