(2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

C23H19BrF5N5O3S — CID 122490083

IUPAC(2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrF5N5O3S/c1-12-17(25)7-20(34(12)38(36,37)16-4-2-15(24)3-5-16)21(35)31-8-13-6-19(30-11-18(13)26)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,17,20H,7-8H2,1H3,(H,31,35)/t12-,17+,20-/m0/s1
InChIKeyTWPHJHVNDGQJTE-TUIFFPIZSA-N
MW620.40 g/mol
LogP4.26
Rot. Bonds6

About (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122490083) has the molecular formula C23H19BrF5N5O3S and a molecular weight of 620.40 g/mol. Its IUPAC name is (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID122490083
Molecular FormulaC23H19BrF5N5O3S
Molecular Weight620.40 g/mol
Exact Mass619.03
IUPAC Name(2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrF5N5O3S/c1-12-17(25)7-20(34(12)38(36,37)16-4-2-15(24)3-5-16)21(35)31-8-13-6-19(30-11-18(13)26)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,17,20H,7-8H2,1H3,(H,31,35)/t12-,17+,20-/m0/s1
InChIKeyTWPHJHVNDGQJTE-TUIFFPIZSA-N
XLogP4.26
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122490083) is (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is TWPHJHVNDGQJTE-TUIFFPIZSA-N. The full InChI is InChI=1S/C23H19BrF5N5O3S/c1-12-17(25)7-20(34(12)38(36,37)16-4-2-15(24)3-5-16)21(35)31-8-13-6-19(30-11-18(13)26)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,17,20H,7-8H2,1H3,(H,31,35)/t12-,17+,20-/m0/s1.
What are the key properties of (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 620.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1-(4-bromophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122490083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).