(Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium

C25H25F3N6O8S — CID 25147654

IUPAC(Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium
SMILESCC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H25F3N6O8S/c1-16(35)41-15-42-31-34(37)32-12-2-3-21(32)24(36)40-14-17-4-6-18(7-5-17)22-13-23(25(26,27)28)30-33(22)19-8-10-20(11-9-19)43(29,38)39/h4-11,13,21H,2-3,12,14-15H2,1H3,(H2,29,38,39)/b34-31-/t21-/m0/s1
InChIKeyWICOHTJHTHQKDJ-HKMMODACSA-N
MW626.57 g/mol
LogP3.04
Rot. Bonds10

About (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium

(Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium (PubChem CID 25147654) has the molecular formula C25H25F3N6O8S and a molecular weight of 626.57 g/mol. Its IUPAC name is (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium.

Molecular Properties

Compound Name(Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium
PubChem CID25147654
Molecular FormulaC25H25F3N6O8S
Molecular Weight626.57 g/mol
Exact Mass626.14
IUPAC Name(Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium
SMILESCC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H25F3N6O8S/c1-16(35)41-15-42-31-34(37)32-12-2-3-21(32)24(36)40-14-17-4-6-18(7-5-17)22-13-23(25(26,27)28)30-33(22)19-8-10-20(11-9-19)43(29,38)39/h4-11,13,21H,2-3,12,14-15H2,1H3,(H2,29,38,39)/b34-31-/t21-/m0/s1
InChIKeyWICOHTJHTHQKDJ-HKMMODACSA-N
XLogP3.04
TPSA181.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium?
The IUPAC name of (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium (CID 25147654) is (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium.
What is the SMILES notation for (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium?
The canonical SMILES for (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium is CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1C(=O)OCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium?
The InChIKey is WICOHTJHTHQKDJ-HKMMODACSA-N. The full InChI is InChI=1S/C25H25F3N6O8S/c1-16(35)41-15-42-31-34(37)32-12-2-3-21(32)24(36)40-14-17-4-6-18(7-5-17)22-13-23(25(26,27)28)30-33(22)19-8-10-20(11-9-19)43(29,38)39/h4-11,13,21H,2-3,12,14-15H2,1H3,(H2,29,38,39)/b34-31-/t21-/m0/s1.
What are the key properties of (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium?
(Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium has a molecular weight of 626.57 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-acetyloxymethoxyimino-oxido-[(2S)-2-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methoxycarbonyl]pyrrolidin-1-yl]azanium is sourced from PubChem (CID 25147654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).