4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C44H54N12O5S2Si — CID 157123352

IUPAC4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILES[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2(C)CC2)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)CN(S(=O)(=O)C2(C)CC2)C1
InChIInChI=1S/C25H34N6O3SSi.C19H20N6O2S/c1-24(8-9-24)35(32,33)30-17-25(18-30,16-26-2)31-15-20(14-28-31)21-6-10-27-23-22(21)7-11-29(23)19-34-12-13-36(3,4)5;1-18(5-6-18)28(26,27)24-12-19(13-24,11-20-2)25-10-14(9-23-25)15-3-7-21-17-16(15)4-8-22-17/h6-7,10-11,14-15H,8-9,12-13,16-19H2,1,3-5H3;3-4,7-10H,5-6,11-13H2,1H3,(H,21,22)
InChIKeyAIFROGCLJGGTCW-UHFFFAOYSA-N
MW923.21 g/mol
LogP6.26
Rot. Bonds15

About 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 157123352) has the molecular formula C44H54N12O5S2Si and a molecular weight of 923.21 g/mol. Its IUPAC name is 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID157123352
Molecular FormulaC44H54N12O5S2Si
Molecular Weight923.21 g/mol
Exact Mass922.36
IUPAC Name4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILES[C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2(C)CC2)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)CN(S(=O)(=O)C2(C)CC2)C1
InChIInChI=1S/C25H34N6O3SSi.C19H20N6O2S/c1-24(8-9-24)35(32,33)30-17-25(18-30,16-26-2)31-15-20(14-28-31)21-6-10-27-23-22(21)7-11-29(23)19-34-12-13-36(3,4)5;1-18(5-6-18)28(26,27)24-12-19(13-24,11-20-2)25-10-14(9-23-25)15-3-7-21-17-16(15)4-8-22-17/h6-7,10-11,14-15H,8-9,12-13,16-19H2,1,3-5H3;3-4,7-10H,5-6,11-13H2,1H3,(H,21,22)
InChIKeyAIFROGCLJGGTCW-UHFFFAOYSA-N
XLogP6.26
TPSA174.85 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 157123352) is 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is [C-]#[N+]CC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(S(=O)(=O)C2(C)CC2)C1.[C-]#[N+]CC1(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)CN(S(=O)(=O)C2(C)CC2)C1.
What is the InChIKey of 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is AIFROGCLJGGTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3SSi.C19H20N6O2S/c1-24(8-9-24)35(32,33)30-17-25(18-30,16-26-2)31-15-20(14-28-31)21-6-10-27-23-22(21)7-11-29(23)19-34-12-13-36(3,4)5;1-18(5-6-18)28(26,27)24-12-19(13-24,11-20-2)25-10-14(9-23-25)15-3-7-21-17-16(15)4-8-22-17/h6-7,10-11,14-15H,8-9,12-13,16-19H2,1,3-5H3;3-4,7-10H,5-6,11-13H2,1H3,(H,21,22).
What are the key properties of 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 923.21 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[1-[3-(isocyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 157123352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).