4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide

C26H30FN3O3S — CID 146522217

IUPAC4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide
SMILESCOCC(C)(C)c1c(CC2CCS(=O)(=O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O3S/c1-26(2,16-33-3)25-22(12-17-8-10-34(31,32)11-9-17)21-14-23-18(15-28-29-23)13-24(21)30(25)20-6-4-19(27)5-7-20/h4-7,13-15,17H,8-12,16H2,1-3H3,(H,28,29)
InChIKeyVARNKDZACZSYPJ-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.94
Rot. Bonds6

About 4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide

4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide (PubChem CID 146522217) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 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]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide
PubChem CID146522217
Molecular FormulaC26H30FN3O3S
Molecular Weight483.61 g/mol
Exact Mass483.20
IUPAC Name4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide
SMILESCOCC(C)(C)c1c(CC2CCS(=O)(=O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O3S/c1-26(2,16-33-3)25-22(12-17-8-10-34(31,32)11-9-17)21-14-23-18(15-28-29-23)13-24(21)30(25)20-6-4-19(27)5-7-20/h4-7,13-15,17H,8-12,16H2,1-3H3,(H,28,29)
InChIKeyVARNKDZACZSYPJ-UHFFFAOYSA-N
XLogP4.94
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide 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]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide (CID 146522217) is 4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide.
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]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide is COCC(C)(C)c1c(CC2CCS(=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]methyl]thiane 1,1-dioxide?
The InChIKey is VARNKDZACZSYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-26(2,16-33-3)25-22(12-17-8-10-34(31,32)11-9-17)21-14-23-18(15-28-29-23)13-24(21)30(25)20-6-4-19(27)5-7-20/h4-7,13-15,17H,8-12,16H2,1-3H3,(H,28,29).
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]methyl]thiane 1,1-dioxide?
4-[[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]thiane 1,1-dioxide has a molecular weight of 483.61 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 146522217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).