2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide

C24H25F2N3O2 — CID 58641376

IUPAC2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
InChIInChI=1S/C24H25F2N3O2/c1-27-22(30)13-28-23(16-7-8-16)24(31)29-14-17(19-12-18(25)9-10-20(19)26)11-21(29)15-5-3-2-4-6-15/h2-6,9-12,16,21,23,28H,7-8,13-14H2,1H3,(H,27,30)/t21-,23-/m0/s1
InChIKeyNVSNPVJGUGZLFS-GMAHTHKFSA-N
MW425.48 g/mol
LogP3.05
Rot. Bonds7

About 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide

2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide (PubChem CID 58641376) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
PubChem CID58641376
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
InChIInChI=1S/C24H25F2N3O2/c1-27-22(30)13-28-23(16-7-8-16)24(31)29-14-17(19-12-18(25)9-10-20(19)26)11-21(29)15-5-3-2-4-6-15/h2-6,9-12,16,21,23,28H,7-8,13-14H2,1H3,(H,27,30)/t21-,23-/m0/s1
InChIKeyNVSNPVJGUGZLFS-GMAHTHKFSA-N
XLogP3.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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-oxoethyl]amino]-N,N-diethylacetamide
CID 58641164
(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
(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-oxoethoxy]acetic acid
CID 68897900
[(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
[(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
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid
CID 68898522
(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
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide (CID 58641376) is 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide is CNC(=O)CN[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1.
What is the InChIKey of 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
The InChIKey is NVSNPVJGUGZLFS-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-27-22(30)13-28-23(16-7-8-16)24(31)29-14-17(19-12-18(25)9-10-20(19)26)11-21(29)15-5-3-2-4-6-15/h2-6,9-12,16,21,23,28H,7-8,13-14H2,1H3,(H,27,30)/t21-,23-/m0/s1.
What are the key properties of 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide has a molecular weight of 425.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide is sourced from PubChem (CID 58641376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).