N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

C31H33F6N3O5S — CID 146298281

IUPACN-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)C(C)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1
InChIInChI=1S/C31H33F6N3O5S/c1-3-46(43,44)26-11-6-21(7-12-26)27(17-41)19(2)39-29(42)22-8-13-28(38-15-22)40-16-23(14-25(40)18-45-31(35,36)37)20-4-9-24(10-5-20)30(32,33)34/h4-13,15,19,23,25,27,41H,3,14,16-18H2,1-2H3,(H,39,42)/t19?,23-,25+,27-/m1/s1
InChIKeyPPLFMFYIBXCRKR-XETMBDMTSA-N
MW673.68 g/mol
LogP5.69
Rot. Bonds11

About N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298281) has the molecular formula C31H33F6N3O5S and a molecular weight of 673.68 g/mol. Its IUPAC name is N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID146298281
Molecular FormulaC31H33F6N3O5S
Molecular Weight673.68 g/mol
Exact Mass673.20
IUPAC NameN-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)C(C)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1
InChIInChI=1S/C31H33F6N3O5S/c1-3-46(43,44)26-11-6-21(7-12-26)27(17-41)19(2)39-29(42)22-8-13-28(38-15-22)40-16-23(14-25(40)18-45-31(35,36)37)20-4-9-24(10-5-20)30(32,33)34/h4-13,15,19,23,25,27,41H,3,14,16-18H2,1-2H3,(H,39,42)/t19?,23-,25+,27-/m1/s1
InChIKeyPPLFMFYIBXCRKR-XETMBDMTSA-N
XLogP5.69
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.68
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290518
(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(methoxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290666
(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290677
1-cyclopropyl-N-((R)-1-(4-(ethylsulfonyl)phenyl)-2-hydroxyethyl)-2-(((1r,4R)-4-(trifluoromethyl)cyclohexyl)methyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 126558080
(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 121290676
N-[(4-ethylsulfanylphenyl)methyl]-6-[3-(4-fluorophenyl)morpholin-4-yl]pyridine-3-carboxamide
CID 135170048
N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide
CID 135170050
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139540365
(7R)-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-(hydroxymethyl)-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139540414
1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
CID 145253642
4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]benzamide
CID 146297995
6-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonylpyridin-2-yl)-2-hydroxyethyl]pyridine-3-carboxamide
CID 146297997

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 146298281) is N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)C(C)NC(=O)c2ccc(N3C[C@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1.
What is the InChIKey of N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is PPLFMFYIBXCRKR-XETMBDMTSA-N. The full InChI is InChI=1S/C31H33F6N3O5S/c1-3-46(43,44)26-11-6-21(7-12-26)27(17-41)19(2)39-29(42)22-8-13-28(38-15-22)40-16-23(14-25(40)18-45-31(35,36)37)20-4-9-24(10-5-20)30(32,33)34/h4-13,15,19,23,25,27,41H,3,14,16-18H2,1-2H3,(H,39,42)/t19?,23-,25+,27-/m1/s1.
What are the key properties of N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 673.68 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(4-ethylsulfonylphenyl)-4-hydroxybutan-2-yl]-6-[(2S,4S)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).