About 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile
3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile (PubChem CID 166917345) has the molecular formula C56H51FN14O4S2
and a molecular weight of 1067.25 g/mol. Its IUPAC name is 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile.
Molecular Properties
| Compound Name | 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile |
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| PubChem CID | 166917345 |
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| Molecular Formula | C56H51FN14O4S2 |
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| Molecular Weight | 1067.25 g/mol |
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| Exact Mass | 1066.36 |
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| IUPAC Name | 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile |
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| SMILES | Cc1cc2c(cnn2-c2cc(C#N)c(F)c(Cn3ncc(S(=O)(=O)N4CCC(Cc5ccccc5)(c5cc6cnn(-c7cccnc7)c6cc5C)C4)n3)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1 |
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| InChI | InChI=1S/C56H51FN14O4S2/c1-38-21-50-43(30-62-70(50)46-15-10-18-59-32-46)25-48(38)56(28-41-13-8-5-9-14-41)17-20-68(37-56)77(74,75)53-34-61-69(65-53)35-45-24-47(23-42(29-58)54(45)57)71-51-22-39(2)49(26-44(51)31-63-71)55(27-40-11-6-4-7-12-40)16-19-67(36-55)76(72,73)52-33-60-66(3)64-52/h4-15,18,21-26,30-34H,16-17,19-20,27-28,35-37H2,1-3H3 |
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| InChIKey | DUMHJLJHNOKNPF-UHFFFAOYSA-N |
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| XLogP | 7.31 |
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| TPSA | 208.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 77 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1067.25 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Analyze 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile (CID 166917345) is 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile is Cc1cc2c(cnn2-c2cc(C#N)c(F)c(Cn3ncc(S(=O)(=O)N4CCC(Cc5ccccc5)(c5cc6cnn(-c7cccnc7)c6cc5C)C4)n3)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1.
What is the InChIKey of 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile?
The InChIKey is DUMHJLJHNOKNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51FN14O4S2/c1-38-21-50-43(30-62-70(50)46-15-10-18-59-32-46)25-48(38)56(28-41-13-8-5-9-14-41)17-20-68(37-56)77(74,75)53-34-61-69(65-53)35-45-24-47(23-42(29-58)54(45)57)71-51-22-39(2)49(26-44(51)31-63-71)55(27-40-11-6-4-7-12-40)16-19-67(36-55)76(72,73)52-33-60-66(3)64-52/h4-15,18,21-26,30-34H,16-17,19-20,27-28,35-37H2,1-3H3.
What are the key properties of 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile?
3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile has a molecular weight of 1067.25 g/mol, XLogP of 7.31, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-benzyl-3-(6-methyl-1-pyridin-3-ylindazol-5-yl)pyrrolidin-1-yl]sulfonyltriazol-2-yl]methyl]-5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166917345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).