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

C32H33FN4O4S — CID 155285129

IUPAC4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide
SMILESCC(C)(CS(C)(=O)=O)NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,19-42(3,39)40)35-31(38)22-6-4-20(5-7-22)29-26-17-27-23(18-34-36-27)16-28(26)37(25-10-8-24(33)9-11-25)30(29)21-12-14-41-15-13-21/h4-11,16-18,21H,12-15,19H2,1-3H3,(H,34,36)(H,35,38)
InChIKeyNIHJYLCLPODKON-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.76
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide (PubChem CID 155285129) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide
PubChem CID155285129
Molecular FormulaC32H33FN4O4S
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC Name4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide
SMILESCC(C)(CS(C)(=O)=O)NC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,19-42(3,39)40)35-31(38)22-6-4-20(5-7-22)29-26-17-27-23(18-34-36-27)16-28(26)37(25-10-8-24(33)9-11-25)30(29)21-12-14-41-15-13-21/h4-11,16-18,21H,12-15,19H2,1-3H3,(H,34,36)(H,35,38)
InChIKeyNIHJYLCLPODKON-UHFFFAOYSA-N
XLogP5.76
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.76
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-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide (CID 155285129) is 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)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-methyl-1-methylsulfonylpropan-2-yl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide is CC(C)(CS(C)(=O)=O)NC(=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-methyl-1-methylsulfonylpropan-2-yl)benzamide?
The InChIKey is NIHJYLCLPODKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-32(2,19-42(3,39)40)35-31(38)22-6-4-20(5-7-22)29-26-17-27-23(18-34-36-27)16-28(26)37(25-10-8-24(33)9-11-25)30(29)21-12-14-41-15-13-21/h4-11,16-18,21H,12-15,19H2,1-3H3,(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-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide?
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide has a molecular weight of 588.71 g/mol, XLogP of 5.76, 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-methyl-1-methylsulfonylpropan-2-yl)benzamide is sourced from PubChem (CID 155285129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).