5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile

C31H32N6O3 — CID 146274682

About 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile

5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile (PubChem CID 146274682) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile
• PubChem CID: 146274682
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c3c2)cc(C#N)c1N1CCN(CCO)CC1
• InChI: InChI=1S/C31H32N6O3/c1-20-12-23(13-24(15-32)29(20)36-8-6-35(7-9-36)10-11-38)25-14-27-28(17-34-30(27)33-16-25)21-2-4-22(5-3-21)31(40)37-18-26(39)19-37/h2-5,12-14,16-17,26,38-39H,6-11,18-19H2,1H3,(H,33,34)
• InChIKey: LVWHGLFEYXDBTB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 119.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile?

The IUPAC name of 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile (CID 146274682) is 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile.

What is the SMILES notation for 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile?

The canonical SMILES for 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N5CC(O)C5)cc4)c3c2)cc(C#N)c1N1CCN(CCO)CC1.

What is the InChIKey of 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile?

The InChIKey is LVWHGLFEYXDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-20-12-23(13-24(15-32)29(20)36-8-6-35(7-9-36)10-11-38)25-14-27-28(17-34-30(27)33-16-25)21-2-4-22(5-3-21)31(40)37-18-26(39)19-37/h2-5,12-14,16-17,26,38-39H,6-11,18-19H2,1H3,(H,33,34).

What are the key properties of 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile?

5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile has a molecular weight of 536.64 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbenzonitrile is sourced from PubChem (CID 146274682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).