(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

C29H31ClF3N5O2 — CID 142585372

IUPAC(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)N[C@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1
InChIInChI=1S/C29H31ClF3N5O2/c1-18(34-2)27(39)37-24(15-20-10-11-22(23(30)14-20)29(31,32)33)28(40)38-12-6-9-26(38)25-17-35-16-21(36-25)13-19-7-4-3-5-8-19/h3-5,7-8,10-11,14,16-18,24,26,34H,6,9,12-13,15H2,1-2H3,(H,37,39)/t18-,24-,26?/m1/s1
InChIKeySZOGURXUQQJNKI-GMQBQZEYSA-N
MW574.05 g/mol
LogP4.74
Rot. Bonds9

About (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide

(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (PubChem CID 142585372) has the molecular formula C29H31ClF3N5O2 and a molecular weight of 574.05 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
PubChem CID142585372
Molecular FormulaC29H31ClF3N5O2
Molecular Weight574.05 g/mol
Exact Mass573.21
IUPAC Name(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@H](C)C(=O)N[C@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1
InChIInChI=1S/C29H31ClF3N5O2/c1-18(34-2)27(39)37-24(15-20-10-11-22(23(30)14-20)29(31,32)33)28(40)38-12-6-9-26(38)25-17-35-16-21(36-25)13-19-7-4-3-5-8-19/h3-5,7-8,10-11,14,16-18,24,26,34H,6,9,12-13,15H2,1-2H3,(H,37,39)/t18-,24-,26?/m1/s1
InChIKeySZOGURXUQQJNKI-GMQBQZEYSA-N
XLogP4.74
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.05
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-3-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid
CID 155633803
(2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 157345262
1-[2-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267976
1-[2-[6-[(3-methylphenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110267974
(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 163529291
N-[(2R)-2-fluoro-1-[(2S)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 129454237
N-[(2R)-2-fluoro-1-[(2R)-2-[6-[(3-fluorophenyl)methyl]pyrazin-2-yl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 129454240
N-[4-[(2S)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]-N'-[4-[(2R)-3-[(2S)-2-[5-(4-fluorobenzoyl)-3-pyridinyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]phenyl]hexanediamide
CID 53374680
(2S)-2-(methylamino)-N-[1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-3-(4-phenylmethoxyphenyl)propan-2-yl]propanamide
CID 143330219
(2S)-N-[1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155261273
1-[(2S)-2-[6-[[methyl(2-phenylethyl)amino]methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 124940144
1-[2-[6-[[methyl(2-phenylethyl)amino]methyl]pyrazin-2-yl]pyrrolidin-1-yl]ethanone
CID 110117305

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide (CID 142585372) is (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is CN[C@H](C)C(=O)N[C@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1.
What is the InChIKey of (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
The InChIKey is SZOGURXUQQJNKI-GMQBQZEYSA-N. The full InChI is InChI=1S/C29H31ClF3N5O2/c1-18(34-2)27(39)37-24(15-20-10-11-22(23(30)14-20)29(31,32)33)28(40)38-12-6-9-26(38)25-17-35-16-21(36-25)13-19-7-4-3-5-8-19/h3-5,7-8,10-11,14,16-18,24,26,34H,6,9,12-13,15H2,1-2H3,(H,37,39)/t18-,24-,26?/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide?
(2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide has a molecular weight of 574.05 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 142585372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).