5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole

C60H54F2N10O4S2 — CID 166917353

IUPAC5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2Cn2cnc(S(=O)(=O)N3CCC(Cc4ccccc4)(c4cc5cnn(-c6ccc(F)cc6)c5cc4C)C3)c2)cc1C1(CC#Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C60H54F2N10O4S2/c1-42-28-57-47(30-53(42)59(22-10-15-44-11-6-4-7-12-44)23-25-69(39-59)77(73,74)52-35-64-67(3)37-52)34-66-72(57)55-21-18-50(62)29-48(55)36-68-38-58(63-41-68)78(75,76)70-26-24-60(40-70,32-45-13-8-5-9-14-45)54-31-46-33-65-71(56(46)27-43(54)2)51-19-16-49(61)17-20-51/h4-9,11-14,16-21,27-31,33-35,37-38,41H,22-26,32,36,39-40H2,1-3H3
InChIKeySNQWOUBYSMEFGV-UHFFFAOYSA-N
MW1081.29 g/mol
LogP9.59
Rot. Bonds13

About 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166917353) has the molecular formula C60H54F2N10O4S2 and a molecular weight of 1081.29 g/mol. Its IUPAC name is 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166917353
Molecular FormulaC60H54F2N10O4S2
Molecular Weight1081.29 g/mol
Exact Mass1080.37
IUPAC Name5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2Cn2cnc(S(=O)(=O)N3CCC(Cc4ccccc4)(c4cc5cnn(-c6ccc(F)cc6)c5cc4C)C3)c2)cc1C1(CC#Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C60H54F2N10O4S2/c1-42-28-57-47(30-53(42)59(22-10-15-44-11-6-4-7-12-44)23-25-69(39-59)77(73,74)52-35-64-67(3)37-52)34-66-72(57)55-21-18-50(62)29-48(55)36-68-38-58(63-41-68)78(75,76)70-26-24-60(40-70,32-45-13-8-5-9-14-45)54-31-46-33-65-71(56(46)27-43(54)2)51-19-16-49(61)17-20-51/h4-9,11-14,16-21,27-31,33-35,37-38,41H,22-26,32,36,39-40H2,1-3H3
InChIKeySNQWOUBYSMEFGV-UHFFFAOYSA-N
XLogP9.59
TPSA146.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.29
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 166917353) is 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2Cn2cnc(S(=O)(=O)N3CCC(Cc4ccccc4)(c4cc5cnn(-c6ccc(F)cc6)c5cc4C)C3)c2)cc1C1(CC#Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is SNQWOUBYSMEFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54F2N10O4S2/c1-42-28-57-47(30-53(42)59(22-10-15-44-11-6-4-7-12-44)23-25-69(39-59)77(73,74)52-35-64-67(3)37-52)34-66-72(57)55-21-18-50(62)29-48(55)36-68-38-58(63-41-68)78(75,76)70-26-24-60(40-70,32-45-13-8-5-9-14-45)54-31-46-33-65-71(56(46)27-43(54)2)51-19-16-49(61)17-20-51/h4-9,11-14,16-21,27-31,33-35,37-38,41H,22-26,32,36,39-40H2,1-3H3.
What are the key properties of 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 1081.29 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-[1-[[5-fluoro-2-[6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(3-phenylprop-2-ynyl)pyrrolidin-3-yl]indazol-1-yl]phenyl]methyl]imidazol-4-yl]sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166917353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).