1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C25H30FN5O3S — CID 110201794

IUPAC1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C25H30FN5O3S/c1-35(33,34)31-14-5-13-30(15-12-27-24(32)16-23(31)19-6-3-2-4-7-19)18-21-17-28-29-25(21)20-8-10-22(26)11-9-20/h2-4,6-11,17,23H,5,12-16,18H2,1H3,(H,27,32)(H,28,29)
InChIKeyGSEXLKPAHUAJKY-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.93
Rot. Bonds5

About 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201794) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201794
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Name1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C25H30FN5O3S/c1-35(33,34)31-14-5-13-30(15-12-27-24(32)16-23(31)19-6-3-2-4-7-19)18-21-17-28-29-25(21)20-8-10-22(26)11-9-20/h2-4,6-11,17,23H,5,12-16,18H2,1H3,(H,27,32)(H,28,29)
InChIKeyGSEXLKPAHUAJKY-UHFFFAOYSA-N
XLogP2.93
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201794) is 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is CS(=O)(=O)N1CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is GSEXLKPAHUAJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-35(33,34)31-14-5-13-30(15-12-27-24(32)16-23(31)19-6-3-2-4-7-19)18-21-17-28-29-25(21)20-8-10-22(26)11-9-20/h2-4,6-11,17,23H,5,12-16,18H2,1H3,(H,27,32)(H,28,29).
What are the key properties of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 499.61 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).