3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone

C37H39N11O5 — CID 157155981

About 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone

3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone (PubChem CID 157155981) has the molecular formula C37H39N11O5 and a molecular weight of 717.79 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone
• PubChem CID: 157155981
• Molecular Formula: C37H39N11O5
• Molecular Weight: 717.79 g/mol
• Exact Mass: 717.31
• IUPAC Name: 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone
• SMILES: CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)o1.CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)o1
• InChI: InChI=1S/C20H20N6O3.C17H19N5O2/c1-12(27)16-10-24-20(29-16)15-9-23-19-14(5-7-22-19)18(15)25-13-3-2-8-26(11-13)17(28)4-6-21;1-10(23)14-9-21-17(24-14)13-8-20-16-12(4-6-19-16)15(13)22-11-3-2-5-18-7-11/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,22,23,25);4,6,8-9,11,18H,2-3,5,7H2,1H3,(H2,19,20,22)/t13-;11-/m11/s1
• InChIKey: ALURMZFWHXVDDM-XOLGZOETSA-N
• XLogP: 5.32
• TPSA: 223.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone?

The IUPAC name of 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone (CID 157155981) is 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)o1.CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)o1.

What is the InChIKey of 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone?

The InChIKey is ALURMZFWHXVDDM-XOLGZOETSA-N. The full InChI is InChI=1S/C20H20N6O3.C17H19N5O2/c1-12(27)16-10-24-20(29-16)15-9-23-19-14(5-7-22-19)18(15)25-13-3-2-8-26(11-13)17(28)4-6-21;1-10(23)14-9-21-17(24-14)13-8-20-16-12(4-6-19-16)15(13)22-11-3-2-5-18-7-11/h5,7,9-10,13H,2-4,8,11H2,1H3,(H2,22,23,25);4,6,8-9,11,18H,2-3,5,7H2,1H3,(H2,19,20,22)/t13-;11-/m11/s1.

What are the key properties of 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone?

3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone has a molecular weight of 717.79 g/mol, XLogP of 5.32, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;1-[2-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 157155981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).