3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide

C24H20F4N4O4S — CID 142501754

IUPAC3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)c(-c1ncc(-c3cc(C(F)(F)F)ccc3F)cn1)cn2S(C)(=O)=O
InChIInChI=1S/C24H20F4N4O4S/c1-31(7-8-33)23(34)14-3-6-21-18(9-14)19(13-32(21)37(2,35)36)22-29-11-15(12-30-22)17-10-16(24(26,27)28)4-5-20(17)25/h3-6,9-13,33H,7-8H2,1-2H3
InChIKeyGKPNDXKTEJWNLK-UHFFFAOYSA-N
MW536.51 g/mol
LogP3.80
Rot. Bonds6

About 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide

3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide (PubChem CID 142501754) has the molecular formula C24H20F4N4O4S and a molecular weight of 536.51 g/mol. Its IUPAC name is 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide
PubChem CID142501754
Molecular FormulaC24H20F4N4O4S
Molecular Weight536.51 g/mol
Exact Mass536.11
IUPAC Name3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)c(-c1ncc(-c3cc(C(F)(F)F)ccc3F)cn1)cn2S(C)(=O)=O
InChIInChI=1S/C24H20F4N4O4S/c1-31(7-8-33)23(34)14-3-6-21-18(9-14)19(13-32(21)37(2,35)36)22-29-11-15(12-30-22)17-10-16(24(26,27)28)4-5-20(17)25/h3-6,9-13,33H,7-8H2,1-2H3
InChIKeyGKPNDXKTEJWNLK-UHFFFAOYSA-N
XLogP3.80
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxyethyl)-3-[5-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrimidin-2-yl]-N-methyl-1-methylsulfonylindole-5-carboxamide
CID 137367850
N,N-dimethyl-3-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]-1-methylsulfonylindole-5-carboxamide
CID 137367814
4-fluoro-N-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 162538735
1-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
CID 129282286
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 63693090
N-(2-chloroethyl)-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
CID 63391762
1-[3-[5-(2-fluorophenyl)pyrimidin-2-yl]-5-(morpholine-4-carbonyl)indol-1-yl]ethanone
CID 137367695
1-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)-N-methylpyrazole-4-carboxamide
CID 110903813
1-ethyl-N-(2-hydroxyethyl)-N-methylbenzotriazole-5-carboxamide
CID 60740881
N-methyl-N-[2-[methyl-[6-(trifluoromethyl)pyridine-3-carbonyl]amino]ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 112843302
3-N,5-N-bis(2-hydroxyethyl)-3-N,5-N-dimethylpyridine-3,5-dicarboxamide
CID 22458041
3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056523

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide?
The IUPAC name of 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide (CID 142501754) is 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide.
What is the SMILES notation for 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide?
The canonical SMILES for 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide is CN(CCO)C(=O)c1ccc2c(c1)c(-c1ncc(-c3cc(C(F)(F)F)ccc3F)cn1)cn2S(C)(=O)=O.
What is the InChIKey of 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide?
The InChIKey is GKPNDXKTEJWNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O4S/c1-31(7-8-33)23(34)14-3-6-21-18(9-14)19(13-32(21)37(2,35)36)22-29-11-15(12-30-22)17-10-16(24(26,27)28)4-5-20(17)25/h3-6,9-13,33H,7-8H2,1-2H3.
What are the key properties of 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide?
3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methyl-1-methylsulfonylindole-5-carboxamide is sourced from PubChem (CID 142501754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).