2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C20H21N7O2S — CID 140923815

IUPAC2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CCCC)C2)c1
InChIInChI=1S/C20H21N7O2S/c1-3-4-9-30(28,29)26-13-20(14-26,6-7-21)27-12-15(10-25-27)18-16-5-8-23-19(16)24-11-17(18)22-2/h5,8,10-12H,3-4,6,9,13-14H2,1H3,(H,23,24)
InChIKeyUFAFAULIQZLJJM-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.03
Rot. Bonds7

About 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 140923815) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID140923815
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CCCC)C2)c1
InChIInChI=1S/C20H21N7O2S/c1-3-4-9-30(28,29)26-13-20(14-26,6-7-21)27-12-15(10-25-27)18-16-5-8-23-19(16)24-11-17(18)22-2/h5,8,10-12H,3-4,6,9,13-14H2,1H3,(H,23,24)
InChIKeyUFAFAULIQZLJJM-UHFFFAOYSA-N
XLogP3.03
TPSA112.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 140923815) is 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is [C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CCCC)C2)c1.
What is the InChIKey of 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is UFAFAULIQZLJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-3-4-9-30(28,29)26-13-20(14-26,6-7-21)27-12-15(10-25-27)18-16-5-8-23-19(16)24-11-17(18)22-2/h5,8,10-12H,3-4,6,9,13-14H2,1H3,(H,23,24).
What are the key properties of 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 423.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 140923815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).