3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one

C29H20F4N2O4S2 — CID 143773522

IUPAC3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
SMILESO=C(c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F)[C@@H]1CC1S(=O)(=O)c1cccs1
InChIInChI=1S/C29H20F4N2O4S2/c30-21-7-2-1-5-16(21)15-35-22-10-9-17(29(31,32)33)13-19(22)25(18-6-3-11-34-28(18)37)26(35)27(36)20-14-23(20)41(38,39)24-8-4-12-40-24/h1-13,20,23H,14-15H2,(H,34,37)/t20-,23?/m1/s1
InChIKeyZSISHVFTEBUUAW-PPUHSXQSSA-N
MW600.62 g/mol
LogP6.31
Rot. Bonds7

About 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one

3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one (PubChem CID 143773522) has the molecular formula C29H20F4N2O4S2 and a molecular weight of 600.62 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
PubChem CID143773522
Molecular FormulaC29H20F4N2O4S2
Molecular Weight600.62 g/mol
Exact Mass600.08
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
SMILESO=C(c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F)[C@@H]1CC1S(=O)(=O)c1cccs1
InChIInChI=1S/C29H20F4N2O4S2/c30-21-7-2-1-5-16(21)15-35-22-10-9-17(29(31,32)33)13-19(22)25(18-6-3-11-34-28(18)37)26(35)27(36)20-14-23(20)41(38,39)24-8-4-12-40-24/h1-13,20,23H,14-15H2,(H,34,37)/t20-,23?/m1/s1
InChIKeyZSISHVFTEBUUAW-PPUHSXQSSA-N
XLogP6.31
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132651
ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate
CID 58132776
[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium
CID 163975680
N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132414
3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162561730
5-bromo-N-ethylsulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132469
N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 143773362
1-[(2,4-difluorophenyl)methyl]-N-[3-(methylsulfonylmethyl)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132881
5-ethyl-6-fluoro-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25225825
3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
CID 58132435
1-[(2,5-difluorophenyl)methyl]-5-[(1S,2R)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 163611991
1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 66821811

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one (CID 143773522) is 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one is O=C(c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F)[C@@H]1CC1S(=O)(=O)c1cccs1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
The InChIKey is ZSISHVFTEBUUAW-PPUHSXQSSA-N. The full InChI is InChI=1S/C29H20F4N2O4S2/c30-21-7-2-1-5-16(21)15-35-22-10-9-17(29(31,32)33)13-19(22)25(18-6-3-11-34-28(18)37)26(35)27(36)20-14-23(20)41(38,39)24-8-4-12-40-24/h1-13,20,23H,14-15H2,(H,34,37)/t20-,23?/m1/s1.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one?
3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one has a molecular weight of 600.62 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 143773522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).