N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane

C28H30BrF4N5O3S — CID 145136689

IUPACN-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane
SMILESCC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24BrF4N5O3S.C2H6/c1-14-2-9-21(36(14)40(38,39)19-7-5-17(28)6-8-19)24(37)32-13-18-10-20(22(27)23(35-18)15-3-4-15)16-11-33-25(34-12-16)26(29,30)31;1-2/h5-8,10-12,14-15,21H,2-4,9,13H2,1H3,(H,32,37);1-2H3
InChIKeyFZCCYIDOENFZLL-UHFFFAOYSA-N
MW672.54 g/mol
LogP6.22
Rot. Bonds7

About N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane

N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane (PubChem CID 145136689) has the molecular formula C28H30BrF4N5O3S and a molecular weight of 672.54 g/mol. Its IUPAC name is N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane
PubChem CID145136689
Molecular FormulaC28H30BrF4N5O3S
Molecular Weight672.54 g/mol
Exact Mass671.12
IUPAC NameN-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane
SMILESCC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H24BrF4N5O3S.C2H6/c1-14-2-9-21(36(14)40(38,39)19-7-5-17(28)6-8-19)24(37)32-13-18-10-20(22(27)23(35-18)15-3-4-15)16-11-33-25(34-12-16)26(29,30)31;1-2/h5-8,10-12,14-15,21H,2-4,9,13H2,1H3,(H,32,37);1-2H3
InChIKeyFZCCYIDOENFZLL-UHFFFAOYSA-N
XLogP6.22
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gdc-0334
CID 122490062
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 118019761
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019777
(2S,4R,5S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489185
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489372
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489391
(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489392

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
The IUPAC name of N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane (CID 145136689) is N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
The canonical SMILES for N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane is CC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(Br)c(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
The InChIKey is FZCCYIDOENFZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF4N5O3S.C2H6/c1-14-2-9-21(36(14)40(38,39)19-7-5-17(28)6-8-19)24(37)32-13-18-10-20(22(27)23(35-18)15-3-4-15)16-11-33-25(34-12-16)26(29,30)31;1-2/h5-8,10-12,14-15,21H,2-4,9,13H2,1H3,(H,32,37);1-2H3.
What are the key properties of N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane has a molecular weight of 672.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 145136689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).