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

C25H22N6O2S — CID 90029963

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

[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (PubChem CID 90029963) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
• PubChem CID: 90029963
• Molecular Formula: C25H22N6O2S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.15
• IUPAC Name: [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
• SMILES: O=C(c1nc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)cs1)N1CCOCC1
• InChI: InChI=1S/C25H22N6O2S/c32-25(30-6-8-33-9-7-30)24-29-22(16-34-24)18-10-20-21(13-27-23(20)26-11-18)19-12-28-31(15-19)14-17-4-2-1-3-5-17/h1-5,10-13,15-16H,6-9,14H2,(H,26,27)
• InChIKey: AGHJNRHARZMAFJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone (CID 90029963) is [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is O=C(c1nc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)cs1)N1CCOCC1.

What is the InChIKey of [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?

The InChIKey is AGHJNRHARZMAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c32-25(30-6-8-33-9-7-30)24-29-22(16-34-24)18-10-20-21(13-27-23(20)26-11-18)19-12-28-31(15-19)14-17-4-2-1-3-5-17/h1-5,10-13,15-16H,6-9,14H2,(H,26,27).

What are the key properties of [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone?

[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 470.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90029963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).