(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C21H25F2N3O3S2 — CID 70941098

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)CSc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H25F2N3O3S2/c1-14(2)13-30-20-9-15(7-8-24-20)11-25-21(27)19-10-17(23)12-26(19)31(28,29)18-5-3-16(22)4-6-18/h3-9,14,17,19H,10-13H2,1-2H3,(H,25,27)/t17-,19+/m1/s1
InChIKeyLSCCJNNDXFPAFD-MJGOQNOKSA-N
MW469.58 g/mol
LogP3.39
Rot. Bonds8

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70941098) has the molecular formula C21H25F2N3O3S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID70941098
Molecular FormulaC21H25F2N3O3S2
Molecular Weight469.58 g/mol
Exact Mass469.13
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)CSc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)ccn1
InChIInChI=1S/C21H25F2N3O3S2/c1-14(2)13-30-20-9-15(7-8-24-20)11-25-21(27)19-10-17(23)12-26(19)31(28,29)18-5-3-16(22)4-6-18/h3-9,14,17,19H,10-13H2,1-2H3,(H,25,27)/t17-,19+/m1/s1
InChIKeyLSCCJNNDXFPAFD-MJGOQNOKSA-N
XLogP3.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-[(2-bromo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007880
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123946546
(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 163905216
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123718728
(2R,4R)-N-[[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007959
(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122490112
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247860
(2S,4R)-N-[[6-(4-cyclopropylphenyl)pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019732
4-fluoro-N-[[3-fluoro-5-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008421
(4R)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122534081
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118019947
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019689

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 70941098) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is CC(C)CSc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)ccn1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LSCCJNNDXFPAFD-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25F2N3O3S2/c1-14(2)13-30-20-9-15(7-8-24-20)11-25-21(27)19-10-17(23)12-26(19)31(28,29)18-5-3-16(22)4-6-18/h3-9,14,17,19H,10-13H2,1-2H3,(H,25,27)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-(2-methylpropylsulfanyl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70941098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).