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

C35H30Cl2F10N4O7 — CID 146293445

IUPAC2-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
SMILESCCC(C)(C)OC(=O)CCCOC(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C35H30Cl2F10N4O7/c1-4-30(2,3)58-26(52)6-5-11-55-29(54)56-18-50(31(17-48)9-10-31)28(53)22-12-19(7-8-23(22)36)20-15-49-51(16-20)27-24(37)13-21(14-25(27)57-35(45,46)47)32(38,33(39,40)41)34(42,43)44/h7-8,12-16H,4-6,9-11,18H2,1-3H3
InChIKeyYCRLTKFGCKJPFZ-UHFFFAOYSA-N
MW879.53 g/mol
LogP10.16
Rot. Bonds14

About 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

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 (PubChem CID 146293445) has the molecular formula C35H30Cl2F10N4O7 and a molecular weight of 879.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID146293445
Molecular FormulaC35H30Cl2F10N4O7
Molecular Weight879.53 g/mol
Exact Mass878.13
IUPAC Name2-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
SMILESCCC(C)(C)OC(=O)CCCOC(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C35H30Cl2F10N4O7/c1-4-30(2,3)58-26(52)6-5-11-55-29(54)56-18-50(31(17-48)9-10-31)28(53)22-12-19(7-8-23(22)36)20-15-49-51(16-20)27-24(37)13-21(14-25(27)57-35(45,46)47)32(38,33(39,40)41)34(42,43)44/h7-8,12-16H,4-6,9-11,18H2,1-3H3
InChIKeyYCRLTKFGCKJPFZ-UHFFFAOYSA-N
XLogP10.16
TPSA132.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.53
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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]methoxy]-4-oxobutanoic acid
CID 155796468
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
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
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
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
[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
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
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
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
tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate
CID 163284376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)OC(=O)CCCOC(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1.
What is the InChIKey of 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?
The InChIKey is YCRLTKFGCKJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2F10N4O7/c1-4-30(2,3)58-26(52)6-5-11-55-29(54)56-18-50(31(17-48)9-10-31)28(53)22-12-19(7-8-23(22)36)20-15-49-51(16-20)27-24(37)13-21(14-25(27)57-35(45,46)47)32(38,33(39,40)41)34(42,43)44/h7-8,12-16H,4-6,9-11,18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 879.53 g/mol, XLogP of 10.16, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146293445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).