N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide

C33H35ClF3N5O7S — CID 134283887

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3cnccn3)C2)cc1
InChIInChI=1S/C33H35ClF3N5O7S/c1-19(2)28(29(43)33(35,36)37)41-31(45)27-15-24(50(47,48)18-20-7-9-23(49-3)10-8-20)17-42(27)32(46)25(14-21-5-4-6-22(34)13-21)40-30(44)26-16-38-11-12-39-26/h4-13,16,19,24-25,27-28H,14-15,17-18H2,1-3H3,(H,40,44)(H,41,45)/t24-,25+,27+,28+/m1/s1
InChIKeyAEDFSTDJGZDDAR-KNZVSNRJSA-N
MW738.19 g/mol
LogP3.34
Rot. Bonds13

About N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 134283887) has the molecular formula C33H35ClF3N5O7S and a molecular weight of 738.19 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide
PubChem CID134283887
Molecular FormulaC33H35ClF3N5O7S
Molecular Weight738.19 g/mol
Exact Mass737.19
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3cnccn3)C2)cc1
InChIInChI=1S/C33H35ClF3N5O7S/c1-19(2)28(29(43)33(35,36)37)41-31(45)27-15-24(50(47,48)18-20-7-9-23(49-3)10-8-20)17-42(27)32(46)25(14-21-5-4-6-22(34)13-21)40-30(44)26-16-38-11-12-39-26/h4-13,16,19,24-25,27-28H,14-15,17-18H2,1-3H3,(H,40,44)(H,41,45)/t24-,25+,27+,28+/m1/s1
InChIKeyAEDFSTDJGZDDAR-KNZVSNRJSA-N
XLogP3.34
TPSA164.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.19
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 134283887) is N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3cccc(Cl)c3)NC(=O)c3cnccn3)C2)cc1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is AEDFSTDJGZDDAR-KNZVSNRJSA-N. The full InChI is InChI=1S/C33H35ClF3N5O7S/c1-19(2)28(29(43)33(35,36)37)41-31(45)27-15-24(50(47,48)18-20-7-9-23(49-3)10-8-20)17-42(27)32(46)25(14-21-5-4-6-22(34)13-21)40-30(44)26-16-38-11-12-39-26/h4-13,16,19,24-25,27-28H,14-15,17-18H2,1-3H3,(H,40,44)(H,41,45)/t24-,25+,27+,28+/m1/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 738.19 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-[(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 134283887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).