(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

C28H33F2N3O3 — CID 58641313

IUPAC(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
SMILESCC(C)(C)[C@H](NCC(=O)N1CCOCC1)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C28H33F2N3O3/c1-28(2,3)26(31-17-25(34)32-11-13-36-14-12-32)27(35)33-18-20(22-16-21(29)9-10-23(22)30)15-24(33)19-7-5-4-6-8-19/h4-10,15-16,24,26,31H,11-14,17-18H2,1-3H3/t24-,26+/m0/s1
InChIKeyNDUOCTCFDXHAGJ-AZGAKELHSA-N
MW497.59 g/mol
LogP3.79
Rot. Bonds6

About (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

(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 (PubChem CID 58641313) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58641313
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(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
SMILESCC(C)(C)[C@H](NCC(=O)N1CCOCC1)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C28H33F2N3O3/c1-28(2,3)26(31-17-25(34)32-11-13-36-14-12-32)27(35)33-18-20(22-16-21(29)9-10-23(22)30)15-24(33)19-7-5-4-6-8-19/h4-10,15-16,24,26,31H,11-14,17-18H2,1-3H3/t24-,26+/m0/s1
InChIKeyNDUOCTCFDXHAGJ-AZGAKELHSA-N
XLogP3.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

[(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
(2S)-2-cyclopropyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]ethanone
CID 68897835
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 58641376
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N,N-diethylacetamide
CID 58641164
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
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
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-[2-(dimethylamino)ethyl]carbamic acid
CID 68899391
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H](NCC(=O)N1CCOCC1)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NDUOCTCFDXHAGJ-AZGAKELHSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-28(2,3)26(31-17-25(34)32-11-13-36-14-12-32)27(35)33-18-20(22-16-21(29)9-10-23(22)30)15-24(33)19-7-5-4-6-8-19/h4-10,15-16,24,26,31H,11-14,17-18H2,1-3H3/t24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.59 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58641313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).