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

C31H33FN4O4S — CID 155318188

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NCCCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H33FN4O4S/c1-31(2,19-40-3)29-28(20-6-8-21(9-7-20)30(37)33-14-5-15-41(4,38)39)25-17-26-22(18-34-35-26)16-27(25)36(29)24-12-10-23(32)11-13-24/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,33,37)(H,34,35)
InChIKeySTTBHKYLGSZTFH-UHFFFAOYSA-N
MW576.69 g/mol
LogP5.40
Rot. Bonds10

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

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide (PubChem CID 155318188) has the molecular formula C31H33FN4O4S and a molecular weight of 576.69 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-(3-methylsulfonylpropyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide
PubChem CID155318188
Molecular FormulaC31H33FN4O4S
Molecular Weight576.69 g/mol
Exact Mass576.22
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NCCCS(C)(=O)=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H33FN4O4S/c1-31(2,19-40-3)29-28(20-6-8-21(9-7-20)30(37)33-14-5-15-41(4,38)39)25-17-26-22(18-34-35-26)16-27(25)36(29)24-12-10-23(32)11-13-24/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,33,37)(H,34,35)
InChIKeySTTBHKYLGSZTFH-UHFFFAOYSA-N
XLogP5.40
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)benzamide (CID 155318188) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NCCCS(C)(=O)=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-(3-methylsulfonylpropyl)benzamide?
The InChIKey is STTBHKYLGSZTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4S/c1-31(2,19-40-3)29-28(20-6-8-21(9-7-20)30(37)33-14-5-15-41(4,38)39)25-17-26-22(18-34-35-26)16-27(25)36(29)24-12-10-23(32)11-13-24/h6-13,16-18H,5,14-15,19H2,1-4H3,(H,33,37)(H,34,35).
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-(3-methylsulfonylpropyl)benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylpropyl)benzamide has a molecular weight of 576.69 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-methylsulfonylpropyl)benzamide is sourced from PubChem (CID 155318188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).