3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C23H21N5O4S — CID 167650875

IUPAC3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nc(CO)co4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C23H21N5O4S/c24-9-14-2-1-3-18(8-14)33(30,31)13-15-6-16(7-15)27-21-19-4-5-25-22(19)26-10-20(21)23-28-17(11-29)12-32-23/h1-5,8,10,12,15-16,29H,6-7,11,13H2,(H2,25,26,27)
InChIKeySZWBASVVOHUWSS-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.25
Rot. Bonds7

About 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167650875) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
PubChem CID167650875
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nc(CO)co4)cnc4[nH]ccc34)C2)c1
InChIInChI=1S/C23H21N5O4S/c24-9-14-2-1-3-18(8-14)33(30,31)13-15-6-16(7-15)27-21-19-4-5-25-22(19)26-10-20(21)23-28-17(11-29)12-32-23/h1-5,8,10,12,15-16,29H,6-7,11,13H2,(H2,25,26,27)
InChIKeySZWBASVVOHUWSS-UHFFFAOYSA-N
XLogP3.25
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253971
3-[(3R)-3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253976
3-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253978
3-[(3S,5R)-3-methyl-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155254010
2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile
CID 155599660
2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
CID 155599663
N-methyl-2-[4-[[3-(propylsulfanylamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
CID 155599666
N-[3-[[5-(4-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]-3-cyanobenzenesulfonamide
CID 155599670
2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
CID 155599673
4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599677
3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
CID 155599685
2-[4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
CID 155599688

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The IUPAC name of 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167650875) is 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The canonical SMILES for 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nc(CO)co4)cnc4[nH]ccc34)C2)c1.
What is the InChIKey of 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The InChIKey is SZWBASVVOHUWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c24-9-14-2-1-3-18(8-14)33(30,31)13-15-6-16(7-15)27-21-19-4-5-25-22(19)26-10-20(21)23-28-17(11-29)12-32-23/h1-5,8,10,12,15-16,29H,6-7,11,13H2,(H2,25,26,27).
What are the key properties of 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 463.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167650875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).