2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

C28H27FN6O3 — CID 135981891

About 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 135981891) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 135981891
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• SMILES: CC(O)(c1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)no1)c1ccccc1F
• InChI: InChI=1S/C28H27FN6O3/c1-28(37,22-7-3-4-8-23(22)29)25-12-24(33-38-25)21-15-31-27-20(21)11-18(13-30-27)19-14-32-35(16-19)17-26(36)34-9-5-2-6-10-34/h3-4,7-8,11-16,37H,2,5-6,9-10,17H2,1H3,(H,30,31)
• InChIKey: UGOYSZOEMATUPR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 113.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 135981891) is 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is CC(O)(c1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)no1)c1ccccc1F.

What is the InChIKey of 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The InChIKey is UGOYSZOEMATUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-28(37,22-7-3-4-8-23(22)29)25-12-24(33-38-25)21-15-31-27-20(21)11-18(13-30-27)19-14-32-35(16-19)17-26(36)34-9-5-2-6-10-34/h3-4,7-8,11-16,37H,2,5-6,9-10,17H2,1H3,(H,30,31).

What are the key properties of 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 514.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[5-[1-(2-fluorophenyl)-1-hydroxyethyl]-1,2-oxazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 135981891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).