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

C18H20N6S — CID 145324828

IUPAC2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)SN1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H20N6S/c1-13(2)25-23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17/h3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21)
InChIKeyHMGASDAESPHLQW-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.41
Rot. Bonds5

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

2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 145324828) has the molecular formula C18H20N6S and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID145324828
Molecular FormulaC18H20N6S
Molecular Weight352.47 g/mol
Exact Mass352.15
IUPAC Name2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)SN1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H20N6S/c1-13(2)25-23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17/h3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21)
InChIKeyHMGASDAESPHLQW-UHFFFAOYSA-N
XLogP3.41
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 71143541
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 67391937
2-[1-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]cyclopentyl]acetonitrile
CID 51033830
4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile
CID 67391696
2-[1-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 88534497
propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138597572
methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
CID 142767872
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
1-[3-(cyanomethyl)-1-ethoxyazetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrole-2-carbonitrile
CID 154689107

Frequently Asked Questions

What is the IUPAC name of 2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 145324828) is 2-[1-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)SN1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HMGASDAESPHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S/c1-13(2)25-23-11-18(12-23,5-6-19)24-10-14(9-22-24)15-3-7-20-17-16(15)4-8-21-17/h3-4,7-10,13H,5,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 352.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propan-2-ylsulfanyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 145324828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).