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

C22H18F6N4O3S2 — CID 122489435

IUPAC(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18F6N4O3S2/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)19-10-31-21(36-19)22(26,27)28/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33)/t11-,16+,18-/m0/s1
InChIKeyLBPYKBYKKVMXMN-LSKLOWJMSA-N
MW564.53 g/mol
LogP4.31
Rot. Bonds6

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

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489435) has the molecular formula C22H18F6N4O3S2 and a molecular weight of 564.53 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID122489435
Molecular FormulaC22H18F6N4O3S2
Molecular Weight564.53 g/mol
Exact Mass564.07
IUPAC Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18F6N4O3S2/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)19-10-31-21(36-19)22(26,27)28/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33)/t11-,16+,18-/m0/s1
InChIKeyLBPYKBYKKVMXMN-LSKLOWJMSA-N
XLogP4.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122489435) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)s3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is LBPYKBYKKVMXMN-LSKLOWJMSA-N. The full InChI is InChI=1S/C22H18F6N4O3S2/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)19-10-31-21(36-19)22(26,27)28/h2-6,9-11,16,18H,7-8H2,1H3,(H,30,33)/t11-,16+,18-/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 564.53 g/mol, XLogP of 4.31, 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-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).