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

C25H26BrF4N5O3S — CID 145136718

IUPACN-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane
SMILESCC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrF4N5O3S.C2H6/c1-13-2-7-20(33(13)37(35,36)17-5-3-16(25)4-6-17)21(34)30-9-14-8-19(29-12-18(14)24)15-10-31-22(32-11-15)23(26,27)28;1-2/h3-6,8,10-13,20H,2,7,9H2,1H3,(H,30,34);1-2H3
InChIKeyAQOCCBGUFRRQJD-UHFFFAOYSA-N
MW632.48 g/mol
LogP5.34
Rot. Bonds6

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

N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane (PubChem CID 145136718) has the molecular formula C25H26BrF4N5O3S and a molecular weight of 632.48 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane
PubChem CID145136718
Molecular FormulaC25H26BrF4N5O3S
Molecular Weight632.48 g/mol
Exact Mass631.09
IUPAC NameN-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane
SMILESCC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20BrF4N5O3S.C2H6/c1-13-2-7-20(33(13)37(35,36)17-5-3-16(25)4-6-17)21(34)30-9-14-8-19(29-12-18(14)24)15-10-31-22(32-11-15)23(26,27)28;1-2/h3-6,8,10-13,20H,2,7,9H2,1H3,(H,30,34);1-2H3
InChIKeyAQOCCBGUFRRQJD-UHFFFAOYSA-N
XLogP5.34
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.48
LogP ≤ 55.34
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-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
The IUPAC name of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane (CID 145136718) is N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
The canonical SMILES for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane is CC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Br)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
The InChIKey is AQOCCBGUFRRQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF4N5O3S.C2H6/c1-13-2-7-20(33(13)37(35,36)17-5-3-16(25)4-6-17)21(34)30-9-14-8-19(29-12-18(14)24)15-10-31-22(32-11-15)23(26,27)28;1-2/h3-6,8,10-13,20H,2,7,9H2,1H3,(H,30,34);1-2H3.
What are the key properties of N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane?
N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane has a molecular weight of 632.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 145136718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).