2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide

C28H25F4N7O5 — CID 154410082

IUPAC2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(Cc1ccc(F)cc1)N1C(=O)NC2(CC(=O)Nc3cc(-c4cnn(CC(N)=O)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C28H25F4N7O5/c1-14(28(30,31)32)35-24(42)21(8-15-2-5-18(29)6-3-15)39-25(43)27(37-26(39)44)10-23(41)36-20-9-16(4-7-19(20)27)17-11-34-38(12-17)13-22(33)40/h2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,44)/t14-,21?,27?/m0/s1
InChIKeyONBDEWWYJDMTHA-UEMDOVNJSA-N
MW615.54 g/mol
LogP1.94
Rot. Bonds8

About 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide

2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide (PubChem CID 154410082) has the molecular formula C28H25F4N7O5 and a molecular weight of 615.54 g/mol. Its IUPAC name is 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide.

Molecular Properties

Compound Name2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide
PubChem CID154410082
Molecular FormulaC28H25F4N7O5
Molecular Weight615.54 g/mol
Exact Mass615.19
IUPAC Name2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(Cc1ccc(F)cc1)N1C(=O)NC2(CC(=O)Nc3cc(-c4cnn(CC(N)=O)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C28H25F4N7O5/c1-14(28(30,31)32)35-24(42)21(8-15-2-5-18(29)6-3-15)39-25(43)27(37-26(39)44)10-23(41)36-20-9-16(4-7-19(20)27)17-11-34-38(12-17)13-22(33)40/h2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,44)/t14-,21?,27?/m0/s1
InChIKeyONBDEWWYJDMTHA-UEMDOVNJSA-N
XLogP1.94
TPSA168.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.54
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-7-yl]pyrazol-1-yl]-N-methylacetamide
CID 135203927
2-[4-[1'-[2-[(4-fluorophenyl)methyl-(1,1,1-trifluoropropan-2-yl)amino]-2-oxoethyl]-3-hydroxy-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]acetamide
CID 135203742
2-[4-[1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-1,1,2',5'-tetraoxospiro[2H-1-benzothiophene-3,4'-imidazolidine]-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 118958140
2-[4-[3'-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide
CID 122459851
N-[(1R)-1-cyclopropylethyl]-2-[(3S)-6-(1-ethylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 122460033
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
2-[(1R,3S)-1-fluoro-6-(1-methylpyrazol-4-yl)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118957274
2-[4-[6-fluoro-1'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-3-hydroxy-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]pyrazol-1-yl]-N-methylacetamide
CID 118958372
2-[(1S)-5-[1-[3-(cyanomethyl)-1-methylazetidin-3-yl]pyrazol-4-yl]-2',3,5'-trioxospiro[2H-indene-1,4'-imidazolidine]-1'-yl]-N-[(4-fluorophenyl)methyl]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 170787970
2-[4-(4-fluorophenyl)pyrazol-1-yl]-N-[(2-thiophen-2-yl-4-pyridinyl)methyl]acetamide
CID 91630348
(2S)-1-[4-(4-fluorophenyl)pyrazol-1-yl]propan-2-amine
CID 90069330
tert-butyl-[(2S)-1-(4-chlorophenyl)-4-[4-(2-oxo-1,3-dihydroindol-5-yl)pyrazol-1-yl]butan-2-yl]carbamic acid
CID 67062583

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
The IUPAC name of 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide (CID 154410082) is 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide.
What is the SMILES notation for 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
The canonical SMILES for 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide is C[C@H](NC(=O)C(Cc1ccc(F)cc1)N1C(=O)NC2(CC(=O)Nc3cc(-c4cnn(CC(N)=O)c4)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
The InChIKey is ONBDEWWYJDMTHA-UEMDOVNJSA-N. The full InChI is InChI=1S/C28H25F4N7O5/c1-14(28(30,31)32)35-24(42)21(8-15-2-5-18(29)6-3-15)39-25(43)27(37-26(39)44)10-23(41)36-20-9-16(4-7-19(20)27)17-11-34-38(12-17)13-22(33)40/h2-7,9,11-12,14,21H,8,10,13H2,1H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,44)/t14-,21?,27?/m0/s1.
What are the key properties of 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide?
2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide has a molecular weight of 615.54 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2,2',5'-trioxospiro[1,3-dihydroquinoline-4,4'-imidazolidine]-1'-yl]-3-(4-fluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]propanamide is sourced from PubChem (CID 154410082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).