3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol

C21H21FN4O3S2 — CID 141316700

IUPAC3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol
SMILESCN1CC(O)(c2ncc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(F)C=CC3)s2)C1
InChIInChI=1S/C21H21FN4O3S2/c1-20(7-3-4-14(22)10-20)31(28,29)26-9-6-16-15(5-8-23-18(16)26)17-11-24-19(30-17)21(27)12-25(2)13-21/h3-6,8-11,27H,7,12-13H2,1-2H3
InChIKeyAGYVNPWYQMDAKQ-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.04
Rot. Bonds4

About 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol

3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol (PubChem CID 141316700) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol.

Molecular Properties

Compound Name3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol
PubChem CID141316700
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol
SMILESCN1CC(O)(c2ncc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(F)C=CC3)s2)C1
InChIInChI=1S/C21H21FN4O3S2/c1-20(7-3-4-14(22)10-20)31(28,29)26-9-6-16-15(5-8-23-18(16)26)17-11-24-19(30-17)21(27)12-25(2)13-21/h3-6,8-11,27H,7,12-13H2,1-2H3
InChIKeyAGYVNPWYQMDAKQ-UHFFFAOYSA-N
XLogP3.04
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
The IUPAC name of 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol (CID 141316700) is 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol.
What is the SMILES notation for 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
The canonical SMILES for 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol is CN1CC(O)(c2ncc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(F)C=CC3)s2)C1.
What is the InChIKey of 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
The InChIKey is AGYVNPWYQMDAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c1-20(7-3-4-14(22)10-20)31(28,29)26-9-6-16-15(5-8-23-18(16)26)17-11-24-19(30-17)21(27)12-25(2)13-21/h3-6,8-11,27H,7,12-13H2,1-2H3.
What are the key properties of 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol?
3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol has a molecular weight of 460.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-1-methylazetidin-3-ol is sourced from PubChem (CID 141316700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).