(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one

C23H26ClFN2O — CID 58641438

IUPAC(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)C[C@H](N)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C23H26ClFN2O/c1-23(2,3)13-20(26)22(28)27-14-16(18-12-17(24)9-10-19(18)25)11-21(27)15-7-5-4-6-8-15/h4-12,20-21H,13-14,26H2,1-3H3/t20-,21?/m0/s1
InChIKeyNOAZVGPHSZBPBY-BGERDNNASA-N
MW400.93 g/mol
LogP5.21
Rot. Bonds4

About (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one

(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 58641438) has the molecular formula C23H26ClFN2O and a molecular weight of 400.93 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one
PubChem CID58641438
Molecular FormulaC23H26ClFN2O
Molecular Weight400.93 g/mol
Exact Mass400.17
IUPAC Name(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)C[C@H](N)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C23H26ClFN2O/c1-23(2,3)13-20(26)22(28)27-14-16(18-12-17(24)9-10-19(18)25)11-21(27)15-7-5-4-6-8-15/h4-12,20-21H,13-14,26H2,1-3H3/t20-,21?/m0/s1
InChIKeyNOAZVGPHSZBPBY-BGERDNNASA-N
XLogP5.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
CID 59656623
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
2-[[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(1-hydroxyethyl)amino]acetamide
CID 68899390
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900
2-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]propane-2-sulfinate
CID 174472257
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)amino]butan-1-one
CID 58641313
4-(5-bromo-2-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 10318130
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 58641376
N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide
CID 87615663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one (CID 58641438) is (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one is CC(C)(C)C[C@H](N)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1c1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is NOAZVGPHSZBPBY-BGERDNNASA-N. The full InChI is InChI=1S/C23H26ClFN2O/c1-23(2,3)13-20(26)22(28)27-14-16(18-12-17(24)9-10-19(18)25)11-21(27)15-7-5-4-6-8-15/h4-12,20-21H,13-14,26H2,1-3H3/t20-,21?/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one?
(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 400.93 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 58641438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).