[4-[[[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]methoxycarbonyloxy]cyclohexyl] formate

C30H25ClF8N6O6 — CID 146293498

IUPAC[4-[[[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]methoxycarbonyloxy]cyclohexyl] formate
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)OC3CCC(OC=O)CC3)C3(C#N)CC3)c2)cn1
InChIInChI=1S/C30H25ClF8N6O6/c1-43-24(22(29(34,35)36)23(42-43)28(32,33)30(37,38)39)45-12-17(11-41-45)16-2-7-21(31)20(10-16)25(47)44(27(13-40)8-9-27)14-49-26(48)51-19-5-3-18(4-6-19)50-15-46/h2,7,10-12,15,18-19H,3-6,8-9,14H2,1H3
InChIKeyYCCPJWFZJAYBES-UHFFFAOYSA-N
MW753.00 g/mol
LogP6.69
Rot. Bonds10

About [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate

[4-[[[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]methoxycarbonyloxy]cyclohexyl] formate (PubChem CID 146293498) has the molecular formula C30H25ClF8N6O6 and a molecular weight of 753.00 g/mol. Its IUPAC name is [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate.

Molecular Properties

Compound Name[4-[[[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]methoxycarbonyloxy]cyclohexyl] formate
PubChem CID146293498
Molecular FormulaC30H25ClF8N6O6
Molecular Weight753.00 g/mol
Exact Mass752.14
IUPAC Name[4-[[[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]methoxycarbonyloxy]cyclohexyl] formate
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)OC3CCC(OC=O)CC3)C3(C#N)CC3)c2)cn1
InChIInChI=1S/C30H25ClF8N6O6/c1-43-24(22(29(34,35)36)23(42-43)28(32,33)30(37,38)39)45-12-17(11-41-45)16-2-7-21(31)20(10-16)25(47)44(27(13-40)8-9-27)14-49-26(48)51-19-5-3-18(4-6-19)50-15-46/h2,7,10-12,15,18-19H,3-6,8-9,14H2,1H3
InChIKeyYCCPJWFZJAYBES-UHFFFAOYSA-N
XLogP6.69
TPSA141.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate with MolForge

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Related Compounds

(E)-4-[(1S,2S)-2-[[[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]methoxycarbonyloxy]cyclopentyl]oxy-4-oxobut-2-enoic acid
CID 146293469
4-O-tert-butyl 1-O-[2-[[[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]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate
CID 146293452
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
2-[[[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]methoxycarbonylamino]cyclopropane-1-carboxylic acid
CID 155592209
1-O-tert-butyl 4-O-[[[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]methyl] 2,2-dimethylbutanedioate
CID 155592226
[[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate
CID 147969933
2-chloro-N-(1-cyanocyclopropyl)-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-N-ethylbenzamide
CID 130356907
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
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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate
CID 162614439
[5-[4-[4-chloro-3-[(1-cyanocyclopropyl)-methylcarbamoyl]phenyl]pyrazol-1-yl]-1-methyl-4-(trifluoromethyl)pyrazol-3-yl] 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
CID 142500920
2-chloro-N-(4-cyanobutyl)-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzamide
CID 146927096

Frequently Asked Questions

What is the IUPAC name of [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate?
The IUPAC name of [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate (CID 146293498) is [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate.
What is the SMILES notation for [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate?
The canonical SMILES for [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)OC3CCC(OC=O)CC3)C3(C#N)CC3)c2)cn1.
What is the InChIKey of [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate?
The InChIKey is YCCPJWFZJAYBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF8N6O6/c1-43-24(22(29(34,35)36)23(42-43)28(32,33)30(37,38)39)45-12-17(11-41-45)16-2-7-21(31)20(10-16)25(47)44(27(13-40)8-9-27)14-49-26(48)51-19-5-3-18(4-6-19)50-15-46/h2,7,10-12,15,18-19H,3-6,8-9,14H2,1H3.
What are the key properties of [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate?
[4-[[[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]methoxycarbonyloxy]cyclohexyl] formate has a molecular weight of 753.00 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[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]methoxycarbonyloxy]cyclohexyl] formate is sourced from PubChem (CID 146293498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).