4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C20H19N7O2S — CID 129236891

IUPAC4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC1(S(=O)(=O)N2CC(CC#N)(n3cc(-c4c(C#N)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C20H19N7O2S/c1-19(3-4-19)30(28,29)26-12-20(13-26,5-6-21)27-11-15(10-25-27)17-14(8-22)9-24-18-16(17)2-7-23-18/h2,7,9-11H,3-5,12-13H2,1H3,(H,23,24)
InChIKeyKDARAVVTQBLBMA-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.10
Rot. Bonds5

About 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 129236891) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID129236891
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC Name4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCC1(S(=O)(=O)N2CC(CC#N)(n3cc(-c4c(C#N)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C20H19N7O2S/c1-19(3-4-19)30(28,29)26-12-20(13-26,5-6-21)27-11-15(10-25-27)17-14(8-22)9-24-18-16(17)2-7-23-18/h2,7,9-11H,3-5,12-13H2,1H3,(H,23,24)
InChIKeyKDARAVVTQBLBMA-UHFFFAOYSA-N
XLogP2.10
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 129236891) is 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CC1(S(=O)(=O)N2CC(CC#N)(n3cc(-c4c(C#N)cnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is KDARAVVTQBLBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c1-19(3-4-19)30(28,29)26-12-20(13-26,5-6-21)27-11-15(10-25-27)17-14(8-22)9-24-18-16(17)2-7-23-18/h2,7,9-11H,3-5,12-13H2,1H3,(H,23,24).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 421.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyanomethyl)-1-(1-methylcyclopropyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 129236891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).