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

C30H29FN4O4S — CID 155285158

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C30H29FN4O4S/c1-40(37,38)15-12-32-30(36)21-4-2-19(3-5-21)28-25-17-26-22(18-33-34-26)16-27(25)35(24-8-6-23(31)7-9-24)29(28)20-10-13-39-14-11-20/h2-9,16-18,20H,10-15H2,1H3,(H,32,36)(H,33,34)
InChIKeyCCHAGMBAKDOUEY-UHFFFAOYSA-N
MW560.65 g/mol
LogP4.98
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide (PubChem CID 155285158) has the molecular formula C30H29FN4O4S and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
PubChem CID155285158
Molecular FormulaC30H29FN4O4S
Molecular Weight560.65 g/mol
Exact Mass560.19
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C30H29FN4O4S/c1-40(37,38)15-12-32-30(36)21-4-2-19(3-5-21)28-25-17-26-22(18-33-34-26)16-27(25)35(24-8-6-23(31)7-9-24)29(28)20-10-13-39-14-11-20/h2-9,16-18,20H,10-15H2,1H3,(H,32,36)(H,33,34)
InChIKeyCCHAGMBAKDOUEY-UHFFFAOYSA-N
XLogP4.98
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)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-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide (CID 155285158) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide is CS(=O)(=O)CCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is CCHAGMBAKDOUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4S/c1-40(37,38)15-12-32-30(36)21-4-2-19(3-5-21)28-25-17-26-22(18-33-34-26)16-27(25)35(24-8-6-23(31)7-9-24)29(28)20-10-13-39-14-11-20/h2-9,16-18,20H,10-15H2,1H3,(H,32,36)(H,33,34).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 560.65 g/mol, XLogP of 4.98, 7 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-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 155285158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).