7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide

C97H101F4N15O10S2 — CID 158011293

IUPAC7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CNS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.NC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/2C25H25FN4O2.C24H26FN3O3S.C23H25FN4O3S/c2*26-18-1-3-19(4-2-18)30-22-11-17-13-28-29-21(17)12-20(22)23(15-9-16(10-15)25(27)31)24(30)14-5-7-32-8-6-14;1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16;1-25-32(29,30)11-8-19-20-13-21-16(14-26-27-21)12-22(20)28(18-4-2-17(24)3-5-18)23(19)15-6-9-31-10-7-15/h2*1-4,11-16H,5-10H2,(H2,27,31)(H,28,29);3-6,13-16H,2,7-12H2,1H3,(H,26,27);2-5,12-15,25H,6-11H2,1H3,(H,26,27)
InChIKeyFEXLOYZFLLCUFZ-UHFFFAOYSA-N
MW1777.10 g/mol
LogP17.19
Rot. Bonds20

About 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide

7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide (PubChem CID 158011293) has the molecular formula C97H101F4N15O10S2 and a molecular weight of 1777.10 g/mol. Its IUPAC name is 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide
PubChem CID158011293
Molecular FormulaC97H101F4N15O10S2
Molecular Weight1777.10 g/mol
Exact Mass1775.72
IUPAC Name7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CNS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.NC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/2C25H25FN4O2.C24H26FN3O3S.C23H25FN4O3S/c2*26-18-1-3-19(4-2-18)30-22-11-17-13-28-29-21(17)12-20(22)23(15-9-16(10-15)25(27)31)24(30)14-5-7-32-8-6-14;1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16;1-25-32(29,30)11-8-19-20-13-21-16(14-26-27-21)12-22(20)28(18-4-2-17(24)3-5-18)23(19)15-6-9-31-10-7-15/h2*1-4,11-16H,5-10H2,(H2,27,31)(H,28,29);3-6,13-16H,2,7-12H2,1H3,(H,26,27);2-5,12-15,25H,6-11H2,1H3,(H,26,27)
InChIKeyFEXLOYZFLLCUFZ-UHFFFAOYSA-N
XLogP17.19
TPSA337.85 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001777.10
LogP ≤ 517.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
The IUPAC name of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide (CID 158011293) is 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
The canonical SMILES for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide is CCS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.CNS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.NC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.NC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
The InChIKey is FEXLOYZFLLCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25FN4O2.C24H26FN3O3S.C23H25FN4O3S/c2*26-18-1-3-19(4-2-18)30-22-11-17-13-28-29-21(17)12-20(22)23(15-9-16(10-15)25(27)31)24(30)14-5-7-32-8-6-14;1-2-32(29,30)12-9-20-21-14-22-17(15-26-27-22)13-23(21)28(19-5-3-18(25)4-6-19)24(20)16-7-10-31-11-8-16;1-25-32(29,30)11-8-19-20-13-21-16(14-26-27-21)12-22(20)28(18-4-2-17(24)3-5-18)23(19)15-6-9-31-10-7-15/h2*1-4,11-16H,5-10H2,(H2,27,31)(H,28,29);3-6,13-16H,2,7-12H2,1H3,(H,26,27);2-5,12-15,25H,6-11H2,1H3,(H,26,27).
What are the key properties of 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide has a molecular weight of 1777.10 g/mol, XLogP of 17.19, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylsulfonylethyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole;bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide);2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 158011293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).