4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide

C31H30FN7O2 — CID 155317983

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide (PubChem CID 155317983) has the molecular formula C31H30FN7O2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
• PubChem CID: 155317983
• Molecular Formula: C31H30FN7O2
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.24
• IUPAC Name: 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)NCCn3cncn3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C31H30FN7O2/c1-31(2,17-41-3)29-28(20-4-6-21(7-5-20)30(40)34-12-13-38-19-33-18-36-38)25-15-26-22(16-35-37-26)14-27(25)39(29)24-10-8-23(32)9-11-24/h4-11,14-16,18-19H,12-13,17H2,1-3H3,(H,34,40)(H,35,37)
• InChIKey: COZOGXOLEGQDQS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 102.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?

The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide (CID 155317983) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide.

What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?

The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCCn3cncn3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?

The InChIKey is COZOGXOLEGQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2/c1-31(2,17-41-3)29-28(20-4-6-21(7-5-20)30(40)34-12-13-38-19-33-18-36-38)25-15-26-22(16-35-37-26)14-27(25)39(29)24-10-8-23(32)9-11-24/h4-11,14-16,18-19H,12-13,17H2,1-3H3,(H,34,40)(H,35,37).

What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide?

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide has a molecular weight of 551.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 155317983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).