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

C32H31FN4O4S — CID 155285087

IUPACN-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESO=C(NCCS(=O)(=O)C1CC1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C32H31FN4O4S/c33-24-5-7-25(8-6-24)37-29-17-23-19-35-36-28(23)18-27(29)30(31(37)21-11-14-41-15-12-21)20-1-3-22(4-2-20)32(38)34-13-16-42(39,40)26-9-10-26/h1-8,17-19,21,26H,9-16H2,(H,34,38)(H,35,36)
InChIKeySQZMLWLTNDQYHL-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.51
Rot. Bonds8

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

N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (PubChem CID 155285087) has the molecular formula C32H31FN4O4S and a molecular weight of 586.69 g/mol. Its IUPAC name is N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
PubChem CID155285087
Molecular FormulaC32H31FN4O4S
Molecular Weight586.69 g/mol
Exact Mass586.21
IUPAC NameN-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESO=C(NCCS(=O)(=O)C1CC1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C32H31FN4O4S/c33-24-5-7-25(8-6-24)37-29-17-23-19-35-36-28(23)18-27(29)30(31(37)21-11-14-41-15-12-21)20-1-3-22(4-2-20)32(38)34-13-16-42(39,40)26-9-10-26/h1-8,17-19,21,26H,9-16H2,(H,34,38)(H,35,36)
InChIKeySQZMLWLTNDQYHL-UHFFFAOYSA-N
XLogP5.51
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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 N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The IUPAC name of N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (CID 155285087) is N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.
What is the SMILES notation for N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The canonical SMILES for N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is O=C(NCCS(=O)(=O)C1CC1)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The InChIKey is SQZMLWLTNDQYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4S/c33-24-5-7-25(8-6-24)37-29-17-23-19-35-36-28(23)18-27(29)30(31(37)21-11-14-41-15-12-21)20-1-3-22(4-2-20)32(38)34-13-16-42(39,40)26-9-10-26/h1-8,17-19,21,26H,9-16H2,(H,34,38)(H,35,36).
What are the key properties of N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide has a molecular weight of 586.69 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylsulfonylethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is sourced from PubChem (CID 155285087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).