3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole

C19H22N4O3S — CID 90400858

IUPAC3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CC(S(C)(=O)=O)C4)c3)c2c1
InChIInChI=1S/C19H22N4O3S/c1-12(2)26-14-4-5-17-16(9-14)19(22-21-17)13-6-7-20-18(8-13)23-10-15(11-23)27(3,24)25/h4-9,12,15H,10-11H2,1-3H3,(H,21,22)
InChIKeyDJQDYTUIGPSZDI-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.65
Rot. Bonds5

About 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole

3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole (PubChem CID 90400858) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
PubChem CID90400858
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CC(S(C)(=O)=O)C4)c3)c2c1
InChIInChI=1S/C19H22N4O3S/c1-12(2)26-14-4-5-17-16(9-14)19(22-21-17)13-6-7-20-18(8-13)23-10-15(11-23)27(3,24)25/h4-9,12,15H,10-11H2,1-3H3,(H,21,22)
InChIKeyDJQDYTUIGPSZDI-UHFFFAOYSA-N
XLogP2.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole (CID 90400858) is 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole is CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CC(S(C)(=O)=O)C4)c3)c2c1.
What is the InChIKey of 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
The InChIKey is DJQDYTUIGPSZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12(2)26-14-4-5-17-16(9-14)19(22-21-17)13-6-7-20-18(8-13)23-10-15(11-23)27(3,24)25/h4-9,12,15H,10-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole?
3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole has a molecular weight of 386.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 90400858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).