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

C25H19F6N5O4S — CID 122489137

IUPAC(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H19F6N5O4S/c1-12-17(27)7-20(36(12)41(38,39)22-6-13-4-16(26)2-3-21(13)40-22)23(37)33-8-14-5-19(32-11-18(14)28)15-9-34-24(35-10-15)25(29,30)31/h2-6,9-12,17,20H,7-8H2,1H3,(H,33,37)/t12-,17+,20-/m0/s1
InChIKeySCGJTFSZQUIJLZ-TUIFFPIZSA-N
MW599.51 g/mol
LogP4.39
Rot. Bonds6

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

(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489137) has the molecular formula C25H19F6N5O4S and a molecular weight of 599.51 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID122489137
Molecular FormulaC25H19F6N5O4S
Molecular Weight599.51 g/mol
Exact Mass599.11
IUPAC Name(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H19F6N5O4S/c1-12-17(27)7-20(36(12)41(38,39)22-6-13-4-16(26)2-3-21(13)40-22)23(37)33-8-14-5-19(32-11-18(14)28)15-9-34-24(35-10-15)25(29,30)31/h2-6,9-12,17,20H,7-8H2,1H3,(H,33,37)/t12-,17+,20-/m0/s1
InChIKeySCGJTFSZQUIJLZ-TUIFFPIZSA-N
XLogP4.39
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122489137) is (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-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)c1cc2cc(F)ccc2o1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is SCGJTFSZQUIJLZ-TUIFFPIZSA-N. The full InChI is InChI=1S/C25H19F6N5O4S/c1-12-17(27)7-20(36(12)41(38,39)22-6-13-4-16(26)2-3-21(13)40-22)23(37)33-8-14-5-19(32-11-18(14)28)15-9-34-24(35-10-15)25(29,30)31/h2-6,9-12,17,20H,7-8H2,1H3,(H,33,37)/t12-,17+,20-/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 599.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).