(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen

C22H20F6N4O3S2 — CID 145136618

IUPAC(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.[H][H]
InChIInChI=1S/C22H18F6N4O3S2.H2/c1-11-16(24)7-18(32(11)37(34,35)14-4-2-12(23)3-5-14)20(33)30-8-13-6-15(17(25)9-29-13)21-31-10-19(36-21)22(26,27)28;/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33);1H/t11-,16+,18-;/m0./s1
InChIKeyMAJCRGMVBLKLJM-WUKRMJJBSA-N
MW566.55 g/mol
LogP4.55
Rot. Bonds6

About (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 145136618) has the molecular formula C22H20F6N4O3S2 and a molecular weight of 566.55 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID145136618
Molecular FormulaC22H20F6N4O3S2
Molecular Weight566.55 g/mol
Exact Mass566.09
IUPAC Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.[H][H]
InChIInChI=1S/C22H18F6N4O3S2.H2/c1-11-16(24)7-18(32(11)37(34,35)14-4-2-12(23)3-5-14)20(33)30-8-13-6-15(17(25)9-29-13)21-31-10-19(36-21)22(26,27)28;/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33);1H/t11-,16+,18-;/m0./s1
InChIKeyMAJCRGMVBLKLJM-WUKRMJJBSA-N
XLogP4.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122514839
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514864
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489200
N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514978
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[[5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489790
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514798
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514814
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833
N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514809
(2S,4R,5S)-N-[[2-cyclopropyl-6-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen
CID 145136316
(2S,4R,5S)-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-1-pyridin-4-ylsulfonylpyrrolidine-2-carboxamide
CID 122534010

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen (CID 145136618) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3ncc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.[H][H].
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is MAJCRGMVBLKLJM-WUKRMJJBSA-N. The full InChI is InChI=1S/C22H18F6N4O3S2.H2/c1-11-16(24)7-18(32(11)37(34,35)14-4-2-12(23)3-5-14)20(33)30-8-13-6-15(17(25)9-29-13)21-31-10-19(36-21)22(26,27)28;/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33);1H/t11-,16+,18-;/m0./s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen?
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 566.55 g/mol, XLogP of 4.55, 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-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 145136618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).