1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane

C27H23F4N5O4S — CID 160703497

IUPAC1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane
SMILESC.Cn1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)n1
InChIInChI=1S/C26H19F4N5O4S.CH4/c1-34-12-10-21(32-34)40(38,39)33-25(37)23-22(17-6-4-11-31-24(17)36)18-13-16(26(28,29)30)8-9-20(18)35(23)14-15-5-2-3-7-19(15)27;/h2-13H,14H2,1H3,(H,31,36)(H,33,37);1H4
InChIKeyRQXOZTCQJHLKHV-UHFFFAOYSA-N
MW589.57 g/mol
LogP4.69
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane (PubChem CID 160703497) has the molecular formula C27H23F4N5O4S and a molecular weight of 589.57 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane
PubChem CID160703497
Molecular FormulaC27H23F4N5O4S
Molecular Weight589.57 g/mol
Exact Mass589.14
IUPAC Name1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane
SMILESC.Cn1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)n1
InChIInChI=1S/C26H19F4N5O4S.CH4/c1-34-12-10-21(32-34)40(38,39)33-25(37)23-22(17-6-4-11-31-24(17)36)18-13-16(26(28,29)30)8-9-20(18)35(23)14-15-5-2-3-7-19(15)27;/h2-13H,14H2,1H3,(H,31,36)(H,33,37);1H4
InChIKeyRQXOZTCQJHLKHV-UHFFFAOYSA-N
XLogP4.69
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 54.69
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-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane (CID 160703497) is 1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane is C.Cn1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane?
The InChIKey is RQXOZTCQJHLKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O4S.CH4/c1-34-12-10-21(32-34)40(38,39)33-25(37)23-22(17-6-4-11-31-24(17)36)18-13-16(26(28,29)30)8-9-20(18)35(23)14-15-5-2-3-7-19(15)27;/h2-13H,14H2,1H3,(H,31,36)(H,33,37);1H4.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane?
1-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane has a molecular weight of 589.57 g/mol, XLogP of 4.69, 6 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-(1-methylpyrazol-3-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;methane is sourced from PubChem (CID 160703497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).