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

C31H22Cl2F10N4O5 — CID 167558515

IUPAC5-[[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
SMILESC=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)N(COC(=O)CCCC(=O)O)C1(C#N)CC1
InChIInChI=1S/C31H22Cl2F10N4O5/c1-16(46(27(14-44)7-8-27)15-51-25(50)4-2-3-24(48)49)20-9-17(5-6-21(20)32)18-12-45-47(13-18)26-22(33)10-19(11-23(26)52-31(41,42)43)28(34,29(35,36)37)30(38,39)40/h5-6,9-13H,1-4,7-8,15H2,(H,48,49)
InChIKeyDIDSSZSOMIHADP-UHFFFAOYSA-N
MW791.43 g/mol
LogP9.12
Rot. Bonds13

About 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

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 (PubChem CID 167558515) has the molecular formula C31H22Cl2F10N4O5 and a molecular weight of 791.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID167558515
Molecular FormulaC31H22Cl2F10N4O5
Molecular Weight791.43 g/mol
Exact Mass790.08
IUPAC Name5-[[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
SMILESC=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)N(COC(=O)CCCC(=O)O)C1(C#N)CC1
InChIInChI=1S/C31H22Cl2F10N4O5/c1-16(46(27(14-44)7-8-27)15-51-25(50)4-2-3-24(48)49)20-9-17(5-6-21(20)32)18-12-45-47(13-18)26-22(33)10-19(11-23(26)52-31(41,42)43)28(34,29(35,36)37)30(38,39)40/h5-6,9-13H,1-4,7-8,15H2,(H,48,49)
InChIKeyDIDSSZSOMIHADP-UHFFFAOYSA-N
XLogP9.12
TPSA117.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.43
LogP ≤ 59.12
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)N(COC(=O)CCCC(=O)O)C1(C#N)CC1.
What is the InChIKey of 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?
The InChIKey is DIDSSZSOMIHADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F10N4O5/c1-16(46(27(14-44)7-8-27)15-51-25(50)4-2-3-24(48)49)20-9-17(5-6-21(20)32)18-12-45-47(13-18)26-22(33)10-19(11-23(26)52-31(41,42)43)28(34,29(35,36)37)30(38,39)40/h5-6,9-13H,1-4,7-8,15H2,(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 791.43 g/mol, XLogP of 9.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167558515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).