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

C32H33FN6O3 — CID 155318034

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(2-oxoimidazolidin-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-(2-oxoimidazolidin-1-yl)ethyl]benzamide (PubChem CID 155318034) has the molecular formula C32H33FN6O3 and a molecular weight of 568.65 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-(2-oxoimidazolidin-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-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• PubChem CID: 155318034
• Molecular Formula: C32H33FN6O3
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)NCCN3CCNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C32H33FN6O3/c1-32(2,19-42-3)29-28(20-4-6-21(7-5-20)30(40)34-12-14-38-15-13-35-31(38)41)25-17-26-22(18-36-37-26)16-27(25)39(29)24-10-8-23(33)9-11-24/h4-11,16-18H,12-15,19H2,1-3H3,(H,34,40)(H,35,41)(H,36,37)
• InChIKey: MWHFVADTPGLZOJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 104.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2-oxoimidazolidin-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-(2-oxoimidazolidin-1-yl)ethyl]benzamide (CID 155318034) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[2-(2-oxoimidazolidin-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-(2-oxoimidazolidin-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-(2-oxoimidazolidin-1-yl)ethyl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCCN3CCNC3=O)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-(2-oxoimidazolidin-1-yl)ethyl]benzamide?

The InChIKey is MWHFVADTPGLZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c1-32(2,19-42-3)29-28(20-4-6-21(7-5-20)30(40)34-12-14-38-15-13-35-31(38)41)25-17-26-22(18-36-37-26)16-27(25)39(29)24-10-8-23(33)9-11-24/h4-11,16-18H,12-15,19H2,1-3H3,(H,34,40)(H,35,41)(H,36,37).

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-(2-oxoimidazolidin-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-(2-oxoimidazolidin-1-yl)ethyl]benzamide has a molecular weight of 568.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2-oxoimidazolidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 155318034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).