ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C27H25ClF3N5O6 — CID 171441718

IUPACethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](N=[N+]=[N-])C2OC)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H25ClF3N5O6/c1-3-39-25(37)17-12-19(36(34-17)18-11-15(28)9-10-16(18)27(29,30)31)22-24(38-2)21(33-35-32)23-20(41-22)13-40-26(42-23)14-7-5-4-6-8-14/h4-12,20-24,26H,3,13H2,1-2H3/t20?,21-,22-,23-,24?,26?/m0/s1
InChIKeyPNDVMCPTGUFUMS-MMKHITKOSA-N
MW607.97 g/mol
LogP5.97
Rot. Bonds7

About ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 171441718) has the molecular formula C27H25ClF3N5O6 and a molecular weight of 607.97 g/mol. Its IUPAC name is ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID171441718
Molecular FormulaC27H25ClF3N5O6
Molecular Weight607.97 g/mol
Exact Mass607.14
IUPAC Nameethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](N=[N+]=[N-])C2OC)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H25ClF3N5O6/c1-3-39-25(37)17-12-19(36(34-17)18-11-15(28)9-10-16(18)27(29,30)31)22-24(38-2)21(33-35-32)23-20(41-22)13-40-26(42-23)14-7-5-4-6-8-14/h4-12,20-24,26H,3,13H2,1-2H3/t20?,21-,22-,23-,24?,26?/m0/s1
InChIKeyPNDVMCPTGUFUMS-MMKHITKOSA-N
XLogP5.97
TPSA129.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.97
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 171441718) is ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](N=[N+]=[N-])C2OC)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is PNDVMCPTGUFUMS-MMKHITKOSA-N. The full InChI is InChI=1S/C27H25ClF3N5O6/c1-3-39-25(37)17-12-19(36(34-17)18-11-15(28)9-10-16(18)27(29,30)31)22-24(38-2)21(33-35-32)23-20(41-22)13-40-26(42-23)14-7-5-4-6-8-14/h4-12,20-24,26H,3,13H2,1-2H3/t20?,21-,22-,23-,24?,26?/m0/s1.
What are the key properties of ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 607.97 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6S,8R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 171441718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).