2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C18H20N6O2S — CID 129237019

IUPAC2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H20N6O2S/c1-2-9-27(25,26)23-12-18(13-23,5-6-19)24-11-14(10-22-24)15-3-7-20-17-16(15)4-8-21-17/h3-4,7-8,10-11H,2,5,9,12-13H2,1H3,(H,20,21)
InChIKeyMTRRZGZVHTYSCU-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.09
Rot. Bonds6

About 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 129237019) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID129237019
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H20N6O2S/c1-2-9-27(25,26)23-12-18(13-23,5-6-19)24-11-14(10-22-24)15-3-7-20-17-16(15)4-8-21-17/h3-4,7-8,10-11H,2,5,9,12-13H2,1H3,(H,20,21)
InChIKeyMTRRZGZVHTYSCU-UHFFFAOYSA-N
XLogP2.09
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Ilunocitinib
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N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720614
N-[3-cyano-5-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
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1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46237142
4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 46885628
N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]-2-methylpropane-1-sulfonamide
CID 68260892
N-[3-[[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
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3-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537037
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537039

Frequently Asked Questions

What is the IUPAC name of 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 129237019) is 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is MTRRZGZVHTYSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-2-9-27(25,26)23-12-18(13-23,5-6-19)24-11-14(10-22-24)15-3-7-20-17-16(15)4-8-21-17/h3-4,7-8,10-11H,2,5,9,12-13H2,1H3,(H,20,21).
What are the key properties of 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 384.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 129237019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).