(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

C24H22F7N5O3S — CID 137409370

IUPAC(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC=N/C(=N\C=C(/C)c1cc(CNC(=O)[C@@H]2C[C@@H](F)[C@H](C)N2S(=O)(=O)c2ccc(F)c(F)c2)c(F)cn1)C(F)(F)F
InChIInChI=1S/C24H22F7N5O3S/c1-12(9-35-23(32-3)24(29,30)31)20-6-14(19(28)11-33-20)10-34-22(37)21-8-17(26)13(2)36(21)40(38,39)15-4-5-16(25)18(27)7-15/h4-7,9,11,13,17,21H,3,8,10H2,1-2H3,(H,34,37)/b12-9+,35-23-/t13-,17+,21-/m0/s1
InChIKeyWUFYQLYLBHUNTM-PRMQFWJSSA-N
MW593.53 g/mol
LogP4.33
Rot. Bonds7

About (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 137409370) has the molecular formula C24H22F7N5O3S and a molecular weight of 593.53 g/mol. Its IUPAC name is (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID137409370
Molecular FormulaC24H22F7N5O3S
Molecular Weight593.53 g/mol
Exact Mass593.13
IUPAC Name(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC=N/C(=N\C=C(/C)c1cc(CNC(=O)[C@@H]2C[C@@H](F)[C@H](C)N2S(=O)(=O)c2ccc(F)c(F)c2)c(F)cn1)C(F)(F)F
InChIInChI=1S/C24H22F7N5O3S/c1-12(9-35-23(32-3)24(29,30)31)20-6-14(19(28)11-33-20)10-34-22(37)21-8-17(26)13(2)36(21)40(38,39)15-4-5-16(25)18(27)7-15/h4-7,9,11,13,17,21H,3,8,10H2,1-2H3,(H,34,37)/b12-9+,35-23-/t13-,17+,21-/m0/s1
InChIKeyWUFYQLYLBHUNTM-PRMQFWJSSA-N
XLogP4.33
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 137409370) is (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is C=N/C(=N\C=C(/C)c1cc(CNC(=O)[C@@H]2C[C@@H](F)[C@H](C)N2S(=O)(=O)c2ccc(F)c(F)c2)c(F)cn1)C(F)(F)F.
What is the InChIKey of (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is WUFYQLYLBHUNTM-PRMQFWJSSA-N. The full InChI is InChI=1S/C24H22F7N5O3S/c1-12(9-35-23(32-3)24(29,30)31)20-6-14(19(28)11-33-20)10-34-22(37)21-8-17(26)13(2)36(21)40(38,39)15-4-5-16(25)18(27)7-15/h4-7,9,11,13,17,21H,3,8,10H2,1-2H3,(H,34,37)/b12-9+,35-23-/t13-,17+,21-/m0/s1.
What are the key properties of (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 593.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[5-fluoro-2-[(E)-1-[[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]prop-1-en-2-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137409370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).