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

C23H19F7N6O3S — CID 134257277

IUPAC(2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)nc1
InChIInChI=1S/C23H19F7N6O3S/c1-12-2-4-18(36(12)40(38,39)15-3-5-19(24)32-10-15)20(37)33-7-13-6-17(31-11-16(13)22(25,26)27)14-8-34-21(35-9-14)23(28,29)30/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,33,37)/t12-,18-/m0/s1
InChIKeyZFXTTZDOVFRCMJ-SGTLLEGYSA-N
MW592.50 g/mol
LogP3.97
Rot. Bonds6

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

(2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257277) has the molecular formula C23H19F7N6O3S and a molecular weight of 592.50 g/mol. Its IUPAC name is (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134257277
Molecular FormulaC23H19F7N6O3S
Molecular Weight592.50 g/mol
Exact Mass592.11
IUPAC Name(2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)nc1
InChIInChI=1S/C23H19F7N6O3S/c1-12-2-4-18(36(12)40(38,39)15-3-5-19(24)32-10-15)20(37)33-7-13-6-17(31-11-16(13)22(25,26)27)14-8-34-21(35-9-14)23(28,29)30/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,33,37)/t12-,18-/m0/s1
InChIKeyZFXTTZDOVFRCMJ-SGTLLEGYSA-N
XLogP3.97
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257277) is (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)nc1.
What is the InChIKey of (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZFXTTZDOVFRCMJ-SGTLLEGYSA-N. The full InChI is InChI=1S/C23H19F7N6O3S/c1-12-2-4-18(36(12)40(38,39)15-3-5-19(24)32-10-15)20(37)33-7-13-6-17(31-11-16(13)22(25,26)27)14-8-34-21(35-9-14)23(28,29)30/h3,5-6,8-12,18H,2,4,7H2,1H3,(H,33,37)/t12-,18-/m0/s1.
What are the key properties of (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 592.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).