1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

C26H23F4N3O6S2 — CID 58132651

IUPAC1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)CCCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C26H23F4N3O6S2/c1-40(36,37)12-5-13-41(38,39)32-25(35)23-22(18-7-4-11-31-24(18)34)19-14-17(26(28,29)30)9-10-21(19)33(23)15-16-6-2-3-8-20(16)27/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,31,34)(H,32,35)
InChIKeyCKWARJCBPTYHOG-UHFFFAOYSA-N
MW613.61 g/mol
LogP3.70
Rot. Bonds9

About 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 58132651) has the molecular formula C26H23F4N3O6S2 and a molecular weight of 613.61 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID58132651
Molecular FormulaC26H23F4N3O6S2
Molecular Weight613.61 g/mol
Exact Mass613.10
IUPAC Name1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCS(=O)(=O)CCCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F
InChIInChI=1S/C26H23F4N3O6S2/c1-40(36,37)12-5-13-41(38,39)32-25(35)23-22(18-7-4-11-31-24(18)34)19-14-17(26(28,29)30)9-10-21(19)33(23)15-16-6-2-3-8-20(16)27/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,31,34)(H,32,35)
InChIKeyCKWARJCBPTYHOG-UHFFFAOYSA-N
XLogP3.70
TPSA135.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 58132651) is 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)CCCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is CKWARJCBPTYHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O6S2/c1-40(36,37)12-5-13-41(38,39)32-25(35)23-22(18-7-4-11-31-24(18)34)19-14-17(26(28,29)30)9-10-21(19)33(23)15-16-6-2-3-8-20(16)27/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 613.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 58132651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).