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

C27H20ClF8N7O5 — CID 155592209

IUPAC2-[[[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
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)NC3CC3C(=O)O)C3(C#N)CC3)c2)cn1
InChIInChI=1S/C27H20ClF8N7O5/c1-41-20(18(26(31,32)33)19(40-41)25(29,30)27(34,35)36)43-9-13(8-38-43)12-2-3-16(28)14(6-12)21(44)42(24(10-37)4-5-24)11-48-23(47)39-17-7-15(17)22(45)46/h2-3,6,8-9,15,17H,4-5,7,11H2,1H3,(H,39,47)(H,45,46)
InChIKeyYBDWYTSFUNPFCY-UHFFFAOYSA-N
MW709.94 g/mol
LogP5.25
Rot. Bonds9

About 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

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 (PubChem CID 155592209) has the molecular formula C27H20ClF8N7O5 and a molecular weight of 709.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[[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
PubChem CID155592209
Molecular FormulaC27H20ClF8N7O5
Molecular Weight709.94 g/mol
Exact Mass709.11
IUPAC Name2-[[[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
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)NC3CC3C(=O)O)C3(C#N)CC3)c2)cn1
InChIInChI=1S/C27H20ClF8N7O5/c1-41-20(18(26(31,32)33)19(40-41)25(29,30)27(34,35)36)43-9-13(8-38-43)12-2-3-16(28)14(6-12)21(44)42(24(10-37)4-5-24)11-48-23(47)39-17-7-15(17)22(45)46/h2-3,6,8-9,15,17H,4-5,7,11H2,1H3,(H,39,47)(H,45,46)
InChIKeyYBDWYTSFUNPFCY-UHFFFAOYSA-N
XLogP5.25
TPSA155.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)NC3CC3C(=O)O)C3(C#N)CC3)c2)cn1.
What is the InChIKey of 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?
The InChIKey is YBDWYTSFUNPFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF8N7O5/c1-41-20(18(26(31,32)33)19(40-41)25(29,30)27(34,35)36)43-9-13(8-38-43)12-2-3-16(28)14(6-12)21(44)42(24(10-37)4-5-24)11-48-23(47)39-17-7-15(17)22(45)46/h2-3,6,8-9,15,17H,4-5,7,11H2,1H3,(H,39,47)(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 709.94 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155592209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).