(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H18F8N6O2S — CID 134257433

IUPAC(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)c1ccc(F)nc1
InChIInChI=1S/C23H18F8N6O2S/c1-11-16(24)5-18(37(11)40(39)14-2-3-19(25)33-9-14)20(38)34-6-12-4-17(32-10-15(12)22(26,27)28)13-7-35-21(36-8-13)23(29,30)31/h2-4,7-11,16,18H,5-6H2,1H3,(H,34,38)/t11-,16+,18-,40?/m0/s1
InChIKeyQFOLBWSVZMTLLD-LJOXDQCYSA-N
MW594.49 g/mol
LogP4.25
Rot. Bonds6

About (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257433) has the molecular formula C23H18F8N6O2S and a molecular weight of 594.49 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134257433
Molecular FormulaC23H18F8N6O2S
Molecular Weight594.49 g/mol
Exact Mass594.11
IUPAC Name(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)c1ccc(F)nc1
InChIInChI=1S/C23H18F8N6O2S/c1-11-16(24)5-18(37(11)40(39)14-2-3-19(25)33-9-14)20(38)34-6-12-4-17(32-10-15(12)22(26,27)28)13-7-35-21(36-8-13)23(29,30)31/h2-4,7-11,16,18H,5-6H2,1H3,(H,34,38)/t11-,16+,18-,40?/m0/s1
InChIKeyQFOLBWSVZMTLLD-LJOXDQCYSA-N
XLogP4.25
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257433) is (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)c1ccc(F)nc1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QFOLBWSVZMTLLD-LJOXDQCYSA-N. The full InChI is InChI=1S/C23H18F8N6O2S/c1-11-16(24)5-18(37(11)40(39)14-2-3-19(25)33-9-14)20(38)34-6-12-4-17(32-10-15(12)22(26,27)28)13-7-35-21(36-8-13)23(29,30)31/h2-4,7-11,16,18H,5-6H2,1H3,(H,34,38)/t11-,16+,18-,40?/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 594.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfinyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).