4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid

C34H32F6IN5O6 — CID 90433964

IUPAC4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid
SMILESCN1N(Cc2ccc(OCCCC(=O)O)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(C)(F)I)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
InChIInChI=1S/C34H32F6IN5O6/c1-32(37,41)19-8-9-21(20(14-19)22-15-24(34(38,39)40)43-17-42-22)44-30(50)26-29(49)33(11-3-4-12-33)45(2)46(31(26)51)16-18-7-10-23(28(36)27(18)35)52-13-5-6-25(47)48/h7-10,14-15,17,49H,3-6,11-13,16H2,1-2H3,(H,44,50)(H,47,48)
InChIKeyDVBFYDJKCRMXBM-UHFFFAOYSA-N
MW847.55 g/mol
LogP7.21
Rot. Bonds11

About 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid

4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid (PubChem CID 90433964) has the molecular formula C34H32F6IN5O6 and a molecular weight of 847.55 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid
PubChem CID90433964
Molecular FormulaC34H32F6IN5O6
Molecular Weight847.55 g/mol
Exact Mass847.13
IUPAC Name4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid
SMILESCN1N(Cc2ccc(OCCCC(=O)O)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(C)(F)I)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
InChIInChI=1S/C34H32F6IN5O6/c1-32(37,41)19-8-9-21(20(14-19)22-15-24(34(38,39)40)43-17-42-22)44-30(50)26-29(49)33(11-3-4-12-33)45(2)46(31(26)51)16-18-7-10-23(28(36)27(18)35)52-13-5-6-25(47)48/h7-10,14-15,17,49H,3-6,11-13,16H2,1-2H3,(H,44,50)(H,47,48)
InChIKeyDVBFYDJKCRMXBM-UHFFFAOYSA-N
XLogP7.21
TPSA145.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.55
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid (CID 90433964) is 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid is CN1N(Cc2ccc(OCCCC(=O)O)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(C)(F)I)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2.
What is the InChIKey of 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid?
The InChIKey is DVBFYDJKCRMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6IN5O6/c1-32(37,41)19-8-9-21(20(14-19)22-15-24(34(38,39)40)43-17-42-22)44-30(50)26-29(49)33(11-3-4-12-33)45(2)46(31(26)51)16-18-7-10-23(28(36)27(18)35)52-13-5-6-25(47)48/h7-10,14-15,17,49H,3-6,11-13,16H2,1-2H3,(H,44,50)(H,47,48).
What are the key properties of 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid?
4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid has a molecular weight of 847.55 g/mol, XLogP of 7.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-[[9-[[4-(1-fluoro-1-iodoethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-10-hydroxy-6-methyl-8-oxo-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 90433964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).