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

C32H31FN4O4S — CID 155285020

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
SMILESCS(=O)(=O)C1CC(NC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1
InChIInChI=1S/C32H31FN4O4S/c1-42(39,40)26-15-24(16-26)35-32(38)21-4-2-19(3-5-21)30-27-17-28-22(18-34-36-28)14-29(27)37(25-8-6-23(33)7-9-25)31(30)20-10-12-41-13-11-20/h2-9,14,17-18,20,24,26H,10-13,15-16H2,1H3,(H,34,36)(H,35,38)
InChIKeyBPCSGZPUABGRAS-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.51
Rot. Bonds6

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

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide (PubChem CID 155285020) has the molecular formula C32H31FN4O4S and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
PubChem CID155285020
Molecular FormulaC32H31FN4O4S
Molecular Weight586.69 g/mol
Exact Mass586.21
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
SMILESCS(=O)(=O)C1CC(NC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1
InChIInChI=1S/C32H31FN4O4S/c1-42(39,40)26-15-24(16-26)35-32(38)21-4-2-19(3-5-21)30-27-17-28-22(18-34-36-28)14-29(27)37(25-8-6-23(33)7-9-25)31(30)20-10-12-41-13-11-20/h2-9,14,17-18,20,24,26H,10-13,15-16H2,1H3,(H,34,36)(H,35,38)
InChIKeyBPCSGZPUABGRAS-UHFFFAOYSA-N
XLogP5.51
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(3-methylsulfonylcyclobutyl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide (CID 155285020) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide is CS(=O)(=O)C1CC(NC(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide?
The InChIKey is BPCSGZPUABGRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4S/c1-42(39,40)26-15-24(16-26)35-32(38)21-4-2-19(3-5-21)30-27-17-28-22(18-34-36-28)14-29(27)37(25-8-6-23(33)7-9-25)31(30)20-10-12-41-13-11-20/h2-9,14,17-18,20,24,26H,10-13,15-16H2,1H3,(H,34,36)(H,35,38).
What are the key properties of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide has a molecular weight of 586.69 g/mol, XLogP of 5.51, 6 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-(3-methylsulfonylcyclobutyl)benzamide is sourced from PubChem (CID 155285020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).