(2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C22H19F7N6O3S — CID 122489425

IUPAC(2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F7N6O3S/c1-11-16(24)6-17(35(11)39(37,38)15-4-2-13(23)3-5-15)20(36)30-7-12-10-34(33-18(12)19(25)26)14-8-31-21(32-9-14)22(27,28)29/h2-5,8-11,16-17,19H,6-7H2,1H3,(H,30,36)/t11-,16+,17-/m0/s1
InChIKeyUTXGFUIKKFJRKN-JECHBYEQSA-N
MW580.49 g/mol
LogP3.56
Rot. Bonds7

About (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489425) has the molecular formula C22H19F7N6O3S and a molecular weight of 580.49 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122489425
Molecular FormulaC22H19F7N6O3S
Molecular Weight580.49 g/mol
Exact Mass580.11
IUPAC Name(2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19F7N6O3S/c1-11-16(24)6-17(35(11)39(37,38)15-4-2-13(23)3-5-15)20(36)30-7-12-10-34(33-18(12)19(25)26)14-8-31-21(32-9-14)22(27,28)29/h2-5,8-11,16-17,19H,6-7H2,1H3,(H,30,36)/t11-,16+,17-/m0/s1
InChIKeyUTXGFUIKKFJRKN-JECHBYEQSA-N
XLogP3.56
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122489425) is (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is UTXGFUIKKFJRKN-JECHBYEQSA-N. The full InChI is InChI=1S/C22H19F7N6O3S/c1-11-16(24)6-17(35(11)39(37,38)15-4-2-13(23)3-5-15)20(36)30-7-12-10-34(33-18(12)19(25)26)14-8-31-21(32-9-14)22(27,28)29/h2-5,8-11,16-17,19H,6-7H2,1H3,(H,30,36)/t11-,16+,17-/m0/s1.
What are the key properties of (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).