2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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

C28H25F6N5O4 — CID 118958086

IUPAC2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CC(F)c3cc(-c4cnn(CCO)c4)c(F)cc32)C1=O)C(F)(F)F
InChIInChI=1S/C28H25F6N5O4/c1-15(28(32,33)34)38(12-16-2-4-18(29)5-3-16)24(41)14-39-25(42)27(36-26(39)43)10-23(31)20-8-19(22(30)9-21(20)27)17-11-35-37(13-17)6-7-40/h2-5,8-9,11,13,15,23,40H,6-7,10,12,14H2,1H3,(H,36,43)/t15-,23?,27?/m0/s1
InChIKeyFDAGMJISAHSCNK-YJCDHTIESA-N
MW609.53 g/mol
LogP3.96
Rot. Bonds8

About 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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

2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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 (PubChem CID 118958086) has the molecular formula C28H25F6N5O4 and a molecular weight of 609.53 g/mol. Its IUPAC name is 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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.

Molecular Properties

Compound Name2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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
PubChem CID118958086
Molecular FormulaC28H25F6N5O4
Molecular Weight609.53 g/mol
Exact Mass609.18
IUPAC Name2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CC(F)c3cc(-c4cnn(CCO)c4)c(F)cc32)C1=O)C(F)(F)F
InChIInChI=1S/C28H25F6N5O4/c1-15(28(32,33)34)38(12-16-2-4-18(29)5-3-16)24(41)14-39-25(42)27(36-26(39)43)10-23(31)20-8-19(22(30)9-21(20)27)17-11-35-37(13-17)6-7-40/h2-5,8-9,11,13,15,23,40H,6-7,10,12,14H2,1H3,(H,36,43)/t15-,23?,27?/m0/s1
InChIKeyFDAGMJISAHSCNK-YJCDHTIESA-N
XLogP3.96
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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?
The IUPAC name of 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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 118958086) is 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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.
What is the SMILES notation for 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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?
The canonical SMILES for 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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 is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1C(=O)NC2(CC(F)c3cc(-c4cnn(CCO)c4)c(F)cc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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?
The InChIKey is FDAGMJISAHSCNK-YJCDHTIESA-N. The full InChI is InChI=1S/C28H25F6N5O4/c1-15(28(32,33)34)38(12-16-2-4-18(29)5-3-16)24(41)14-39-25(42)27(36-26(39)43)10-23(31)20-8-19(22(30)9-21(20)27)17-11-35-37(13-17)6-7-40/h2-5,8-9,11,13,15,23,40H,6-7,10,12,14H2,1H3,(H,36,43)/t15-,23?,27?/m0/s1.
What are the key properties of 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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?
2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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 has a molecular weight of 609.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-difluoro-6-[1-(2-hydroxyethyl)pyrazol-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 is sourced from PubChem (CID 118958086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).