1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

C26H19F4N5O4S — CID 58132708

IUPAC1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCn1cnc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1
InChIInChI=1S/C26H19F4N5O4S/c1-34-13-21(32-14-34)40(38,39)33-25(37)23-22(17-6-4-10-31-24(17)36)18-11-16(26(28,29)30)8-9-20(18)35(23)12-15-5-2-3-7-19(15)27/h2-11,13-14H,12H2,1H3,(H,31,36)(H,33,37)
InChIKeyQWJIUXRYINFVOI-UHFFFAOYSA-N
MW573.53 g/mol
LogP4.05
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 58132708) has the molecular formula C26H19F4N5O4S and a molecular weight of 573.53 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID58132708
Molecular FormulaC26H19F4N5O4S
Molecular Weight573.53 g/mol
Exact Mass573.11
IUPAC Name1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCn1cnc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1
InChIInChI=1S/C26H19F4N5O4S/c1-34-13-21(32-14-34)40(38,39)33-25(37)23-22(17-6-4-10-31-24(17)36)18-11-16(26(28,29)30)8-9-20(18)35(23)12-15-5-2-3-7-19(15)27/h2-11,13-14H,12H2,1H3,(H,31,36)(H,33,37)
InChIKeyQWJIUXRYINFVOI-UHFFFAOYSA-N
XLogP4.05
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 54.05
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-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 58132708) is 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is Cn1cnc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is QWJIUXRYINFVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O4S/c1-34-13-21(32-14-34)40(38,39)33-25(37)23-22(17-6-4-10-31-24(17)36)18-11-16(26(28,29)30)8-9-20(18)35(23)12-15-5-2-3-7-19(15)27/h2-11,13-14H,12H2,1H3,(H,31,36)(H,33,37).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
1-[(2-fluorophenyl)methyl]-N-(1-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 573.53 g/mol, XLogP of 4.05, 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-methylimidazol-4-yl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 58132708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).