1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol

C29H30FN7O — CID 118524094

About 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol

1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 118524094) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 118524094
• Molecular Formula: C29H30FN7O
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.25
• IUPAC Name: 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol
• SMILES: CC(O)CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)nc2)CC1
• InChI: InChI=1S/C29H30FN7O/c1-20(38)17-35-7-9-36(10-8-35)25-5-6-28(31-15-25)22-12-26-27(16-33-29(26)32-13-22)23-14-34-37(19-23)18-21-3-2-4-24(30)11-21/h2-6,11-16,19-20,38H,7-10,17-18H2,1H3,(H,32,33)
• InChIKey: WDHNNBZDXWQFER-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 86.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol (CID 118524094) is 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol is CC(O)CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)nc2)CC1.

What is the InChIKey of 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol?

The InChIKey is WDHNNBZDXWQFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-20(38)17-35-7-9-36(10-8-35)25-5-6-28(31-15-25)22-12-26-27(16-33-29(26)32-13-22)23-14-34-37(19-23)18-21-3-2-4-24(30)11-21/h2-6,11-16,19-20,38H,7-10,17-18H2,1H3,(H,32,33).

What are the key properties of 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol?

1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 511.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 118524094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).