4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid

C29H18Cl2F10N4O6 — CID 155796468

IUPAC4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid
SMILESN#CC1(N(COC(=O)CCC(=O)O)C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)CC1
InChIInChI=1S/C29H18Cl2F10N4O6/c30-18-2-1-14(7-17(18)24(49)44(25(12-42)5-6-25)13-50-22(48)4-3-21(46)47)15-10-43-45(11-15)23-19(31)8-16(9-20(23)51-29(39,40)41)26(32,27(33,34)35)28(36,37)38/h1-2,7-11H,3-6,13H2,(H,46,47)
InChIKeyTUAAQWXMEJIECJ-UHFFFAOYSA-N
MW779.37 g/mol
LogP7.90
Rot. Bonds11

About 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid

4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid (PubChem CID 155796468) has the molecular formula C29H18Cl2F10N4O6 and a molecular weight of 779.37 g/mol. Its IUPAC name is 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid
PubChem CID155796468
Molecular FormulaC29H18Cl2F10N4O6
Molecular Weight779.37 g/mol
Exact Mass778.04
IUPAC Name4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid
SMILESN#CC1(N(COC(=O)CCC(=O)O)C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)CC1
InChIInChI=1S/C29H18Cl2F10N4O6/c30-18-2-1-14(7-17(18)24(49)44(25(12-42)5-6-25)13-50-22(48)4-3-21(46)47)15-10-43-45(11-15)23-19(31)8-16(9-20(23)51-29(39,40)41)26(32,27(33,34)35)28(36,37)38/h1-2,7-11H,3-6,13H2,(H,46,47)
InChIKeyTUAAQWXMEJIECJ-UHFFFAOYSA-N
XLogP7.90
TPSA134.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.37
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]cyclohexyl]oxy-4-oxobutanoic acid
CID 146293450
5-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy]-5-oxopentanoic acid
CID 146293446
5-[[1-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]phenyl]ethenyl-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
CID 167558515
6-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]-5,5-dimethylhexanoic acid
CID 175106611
4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]cyclohexane-1-carboxylic acid
CID 146293456
2-methylbutan-2-yl 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]butanoate
CID 146293445
[4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate
CID 162614439
tert-butyl 1-[2-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate
CID 153387704
2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide
CID 175736562
4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid
CID 165165714
5-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
CID 155592227
bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate
CID 165388750

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid (CID 155796468) is 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid is N#CC1(N(COC(=O)CCC(=O)O)C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)CC1.
What is the InChIKey of 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid?
The InChIKey is TUAAQWXMEJIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl2F10N4O6/c30-18-2-1-14(7-17(18)24(49)44(25(12-42)5-6-25)13-50-22(48)4-3-21(46)47)15-10-43-45(11-15)23-19(31)8-16(9-20(23)51-29(39,40)41)26(32,27(33,34)35)28(36,37)38/h1-2,7-11H,3-6,13H2,(H,46,47).
What are the key properties of 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid?
4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid has a molecular weight of 779.37 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 155796468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).