N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide

C23H25F2N3O2 — CID 87615663

IUPACN-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide
SMILESNCCCC[C@H](NC=O)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C23H25F2N3O2/c24-18-9-10-20(25)19(13-18)17-12-22(16-6-2-1-3-7-16)28(14-17)23(30)21(27-15-29)8-4-5-11-26/h1-3,6-7,9-10,12-13,15,21-22H,4-5,8,11,14,26H2,(H,27,29)/t21-,22?/m0/s1
InChIKeyHYYREMDHCGYZFN-HMTLIYDFSA-N
MW413.47 g/mol
LogP3.18
Rot. Bonds9

About N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide

N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide (PubChem CID 87615663) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide
PubChem CID87615663
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC NameN-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide
SMILESNCCCC[C@H](NC=O)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C23H25F2N3O2/c24-18-9-10-20(25)19(13-18)17-12-22(16-6-2-1-3-7-16)28(14-17)23(30)21(27-15-29)8-4-5-11-26/h1-3,6-7,9-10,12-13,15,21-22H,4-5,8,11,14,26H2,(H,27,29)/t21-,22?/m0/s1
InChIKeyHYYREMDHCGYZFN-HMTLIYDFSA-N
XLogP3.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
[(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)-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-oxoethoxy]acetic acid
CID 68897900
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 58641376
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
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
CID 91593238
[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid
CID 68898522
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide?
The IUPAC name of N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide (CID 87615663) is N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide?
The canonical SMILES for N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide is NCCCC[C@H](NC=O)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1.
What is the InChIKey of N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide?
The InChIKey is HYYREMDHCGYZFN-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c24-18-9-10-20(25)19(13-18)17-12-22(16-6-2-1-3-7-16)28(14-17)23(30)21(27-15-29)8-4-5-11-26/h1-3,6-7,9-10,12-13,15,21-22H,4-5,8,11,14,26H2,(H,27,29)/t21-,22?/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide?
N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide has a molecular weight of 413.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-oxohexan-2-yl]formamide is sourced from PubChem (CID 87615663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).