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

C30H31F6N3O5S — CID 146298282

IUPACN-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@](C)(CO)NC(=O)c2ccc(N3C[C@@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1
InChIInChI=1S/C30H31F6N3O5S/c1-3-45(42,43)25-11-9-22(10-12-25)28(2,18-40)38-27(41)20-6-13-26(37-15-20)39-16-21(14-24(39)17-44-30(34,35)36)19-4-7-23(8-5-19)29(31,32)33/h4-13,15,21,24,40H,3,14,16-18H2,1-2H3,(H,38,41)/t21-,24-,28+/m0/s1
InChIKeyGBGCBPZLSLZACK-YGZVCBRSSA-N
MW659.65 g/mol
LogP5.43
Rot. Bonds10

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

N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298282) has the molecular formula C30H31F6N3O5S and a molecular weight of 659.65 g/mol. Its IUPAC name is N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID146298282
Molecular FormulaC30H31F6N3O5S
Molecular Weight659.65 g/mol
Exact Mass659.19
IUPAC NameN-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@](C)(CO)NC(=O)c2ccc(N3C[C@@H](c4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)(F)F)nc2)cc1
InChIInChI=1S/C30H31F6N3O5S/c1-3-45(42,43)25-11-9-22(10-12-25)28(2,18-40)38-27(41)20-6-13-26(37-15-20)39-16-21(14-24(39)17-44-30(34,35)36)19-4-7-23(8-5-19)29(31,32)33/h4-13,15,21,24,40H,3,14,16-18H2,1-2H3,(H,38,41)/t21-,24-,28+/m0/s1
InChIKeyGBGCBPZLSLZACK-YGZVCBRSSA-N
XLogP5.43
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
N-[(4-ethylsulfanylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyridine-3-carboxamide
CID 135170050
1-cyclopropyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
CID 145253642
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
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298000
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 146298001
2-[(2S)-2-(cyclopropylmethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298003
2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298004
2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
CID 146298005
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 146298006
2-[(2S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298019
2-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 146298021

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 146298282) is N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@@](C)(CO)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-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GBGCBPZLSLZACK-YGZVCBRSSA-N. The full InChI is InChI=1S/C30H31F6N3O5S/c1-3-45(42,43)25-11-9-22(10-12-25)28(2,18-40)38-27(41)20-6-13-26(37-15-20)39-16-21(14-24(39)17-44-30(34,35)36)19-4-7-23(8-5-19)29(31,32)33/h4-13,15,21,24,40H,3,14,16-18H2,1-2H3,(H,38,41)/t21-,24-,28+/m0/s1.
What are the key properties of N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 659.65 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-ethylsulfonylphenyl)-1-hydroxypropan-2-yl]-6-[(2S,4R)-2-(trifluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).