2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide

C26H31F3N3O4P — CID 134188736

IUPAC2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide
SMILESCCC(CCC(=O)c1ccc(C(F)(F)P)cc1F)Cn1cc2c(OC)c(C(=O)NCCOC)ccc2n1
InChIInChI=1S/C26H31F3N3O4P/c1-4-16(5-10-23(33)18-7-6-17(13-21(18)27)26(28,29)37)14-32-15-20-22(31-32)9-8-19(24(20)36-3)25(34)30-11-12-35-2/h6-9,13,15-16H,4-5,10-12,14,37H2,1-3H3,(H,30,34)
InChIKeyYYUSYZJYDQXWCU-UHFFFAOYSA-N
MW537.52 g/mol
LogP5.17
Rot. Bonds13

About 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide

2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide (PubChem CID 134188736) has the molecular formula C26H31F3N3O4P and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide
PubChem CID134188736
Molecular FormulaC26H31F3N3O4P
Molecular Weight537.52 g/mol
Exact Mass537.20
IUPAC Name2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide
SMILESCCC(CCC(=O)c1ccc(C(F)(F)P)cc1F)Cn1cc2c(OC)c(C(=O)NCCOC)ccc2n1
InChIInChI=1S/C26H31F3N3O4P/c1-4-16(5-10-23(33)18-7-6-17(13-21(18)27)26(28,29)37)14-32-15-20-22(31-32)9-8-19(24(20)36-3)25(34)30-11-12-35-2/h6-9,13,15-16H,4-5,10-12,14,37H2,1-3H3,(H,30,34)
InChIKeyYYUSYZJYDQXWCU-UHFFFAOYSA-N
XLogP5.17
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-hydroxypropan-2-yl 4-[[4-(hydroxymethoxy)-5-(2-methoxyethylcarbamoyl)indazol-2-yl]methyl]hexanoate
CID 144747681
2-[6-[4-(1-boranylidyne-2-methylpropan-2-yl)phenyl]-6-oxo-2-propylhexyl]-4-hydroxy-N-(2-methoxyethyl)indazole-5-carboxamide
CID 144747622
1-(4-chlorophenyl)-5-[[4-methoxy-5-[1-[2-(trifluoromethylsulfanyl)ethylamino]ethenyl]indazol-2-yl]methyl]octan-1-one
CID 144747387
2-[6-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-6-oxo-2-propylhexyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 134188703
(3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747384
2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71581596
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581997
2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71582294
6-amino-4-ethyl-1-(2-methoxy-3,4-dimethylphenyl)hexan-1-one
CID 103434856
2-fluoro-N-[2-(2-methoxyethylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 82991096
4-(difluoromethoxy)-N-(2-methoxyethyl)-2H-indazole-5-carboxamide
CID 141431064
2-[[1-(4-cyclopropylcyclohexa-1,3-diene-1-carbonyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 123365370

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide?
The IUPAC name of 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide (CID 134188736) is 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide is CCC(CCC(=O)c1ccc(C(F)(F)P)cc1F)Cn1cc2c(OC)c(C(=O)NCCOC)ccc2n1.
What is the InChIKey of 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide?
The InChIKey is YYUSYZJYDQXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N3O4P/c1-4-16(5-10-23(33)18-7-6-17(13-21(18)27)26(28,29)37)14-32-15-20-22(31-32)9-8-19(24(20)36-3)25(34)30-11-12-35-2/h6-9,13,15-16H,4-5,10-12,14,37H2,1-3H3,(H,30,34).
What are the key properties of 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide?
2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide has a molecular weight of 537.52 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[difluoro(phosphanyl)methyl]-2-fluorophenyl]-2-ethyl-5-oxopentyl]-4-methoxy-N-(2-methoxyethyl)indazole-5-carboxamide is sourced from PubChem (CID 134188736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).