[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone

C25H22N6O2S — CID 90028335

IUPAC[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ncc(-c3cnc4[nH]cc(-c5cnn(Cc6ccccc6)c5)c4c3)s2)C1
InChIInChI=1S/C25H22N6O2S/c1-33-19-14-30(15-19)25(32)24-28-11-22(34-24)17-7-20-21(10-27-23(20)26-8-17)18-9-29-31(13-18)12-16-5-3-2-4-6-16/h2-11,13,19H,12,14-15H2,1H3,(H,26,27)
InChIKeyXCGSYOIESSNZDQ-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.07
Rot. Bonds6

About [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone

[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 90028335) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID90028335
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ncc(-c3cnc4[nH]cc(-c5cnn(Cc6ccccc6)c5)c4c3)s2)C1
InChIInChI=1S/C25H22N6O2S/c1-33-19-14-30(15-19)25(32)24-28-11-22(34-24)17-7-20-21(10-27-23(20)26-8-17)18-9-29-31(13-18)12-16-5-3-2-4-6-16/h2-11,13,19H,12,14-15H2,1H3,(H,26,27)
InChIKeyXCGSYOIESSNZDQ-UHFFFAOYSA-N
XLogP4.07
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone (CID 90028335) is [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)c2ncc(-c3cnc4[nH]cc(-c5cnn(Cc6ccccc6)c5)c4c3)s2)C1.
What is the InChIKey of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is XCGSYOIESSNZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-33-19-14-30(15-19)25(32)24-28-11-22(34-24)17-7-20-21(10-27-23(20)26-8-17)18-9-29-31(13-18)12-16-5-3-2-4-6-16/h2-11,13,19H,12,14-15H2,1H3,(H,26,27).
What are the key properties of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone?
[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 470.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 90028335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).