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

C32H33FN4O4S — CID 155317985

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

N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (PubChem CID 155317985) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
• PubChem CID: 155317985
• Molecular Formula: C32H33FN4O4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.22
• IUPAC Name: N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)NCCS(=O)(=O)C3CC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C32H33FN4O4S/c1-32(2,19-41-3)30-29(20-4-6-21(7-5-20)31(38)34-14-15-42(39,40)25-12-13-25)26-17-27-22(18-35-36-27)16-28(26)37(30)24-10-8-23(33)9-11-24/h4-11,16-18,25H,12-15,19H2,1-3H3,(H,34,38)(H,35,36)
• InChIKey: PPVRUMLPWUAMSZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (CID 155317985) is N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

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

The canonical SMILES for N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCCS(=O)(=O)C3CC3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

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

The InChIKey is PPVRUMLPWUAMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-32(2,19-41-3)30-29(20-4-6-21(7-5-20)31(38)34-14-15-42(39,40)25-12-13-25)26-17-27-22(18-35-36-27)16-28(26)37(30)24-10-8-23(33)9-11-24/h4-11,16-18,25H,12-15,19H2,1-3H3,(H,34,38)(H,35,36).

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

N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide has a molecular weight of 588.71 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is sourced from PubChem (CID 155317985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).