5-[(4aR,6S,7R,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-carbonitrile

C25H20ClF3N6O4 — CID 174226780

IUPAC5-[(4aR,6S,7R,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-carbonitrile
SMILESCO[C@@H]1[C@@H](N=[N+]=[N-])[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1c1cc(C#N)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H20ClF3N6O4/c1-36-23-20(32-34-31)22-19(12-37-24(39-22)13-5-3-2-4-6-13)38-21(23)18-10-15(11-30)33-35(18)17-9-14(26)7-8-16(17)25(27,28)29/h2-10,19-24H,12H2,1H3/t19-,20+,21+,22+,23-,24?/m1/s1
InChIKeyQKILOZOZKXMTNW-NUUZCBFRSA-N
MW560.92 g/mol
LogP5.66
Rot. Bonds5

About 5-[(4aR,6S,7R,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-carbonitrile

5-[(4aR,6S,7R,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-carbonitrile (PubChem CID 174226780) has the molecular formula C25H20ClF3N6O4 and a molecular weight of 560.92 g/mol. Its IUPAC name is 5-[(4aR,6S,7R,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-carbonitrile.

Molecular Properties

Compound Name5-[(4aR,6S,7R,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-carbonitrile
PubChem CID174226780
Molecular FormulaC25H20ClF3N6O4
Molecular Weight560.92 g/mol
Exact Mass560.12
IUPAC Name5-[(4aR,6S,7R,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-carbonitrile
SMILESCO[C@@H]1[C@@H](N=[N+]=[N-])[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1c1cc(C#N)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C25H20ClF3N6O4/c1-36-23-20(32-34-31)22-19(12-37-24(39-22)13-5-3-2-4-6-13)38-21(23)18-10-15(11-30)33-35(18)17-9-14(26)7-8-16(17)25(27,28)29/h2-10,19-24H,12H2,1H3/t19-,20+,21+,22+,23-,24?/m1/s1
InChIKeyQKILOZOZKXMTNW-NUUZCBFRSA-N
XLogP5.66
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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
5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-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-carbonitrile
CID 164546346
(8S,8aR)-8-azido-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163940730
5-[(4aR,7R,8aR)-8-azido-7-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 174226767
(6S,8aR)-8-azido-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174084573
(6R,7S,8aR)-8-azido-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 166587065
(6R,8S,8aR)-8-azido-6-(3,4-dichlorophenyl)sulfanyl-2-phenyl-7-(2,2,2-trifluoroethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166587142
4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine
CID 174038524
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11702261
6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
CID 162699932
(6R,7R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097823

Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,6S,7R,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-carbonitrile?
The IUPAC name of 5-[(4aR,6S,7R,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-carbonitrile (CID 174226780) is 5-[(4aR,6S,7R,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-carbonitrile.
What is the SMILES notation for 5-[(4aR,6S,7R,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-carbonitrile?
The canonical SMILES for 5-[(4aR,6S,7R,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-carbonitrile is CO[C@@H]1[C@@H](N=[N+]=[N-])[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1c1cc(C#N)nn1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 5-[(4aR,6S,7R,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-carbonitrile?
The InChIKey is QKILOZOZKXMTNW-NUUZCBFRSA-N. The full InChI is InChI=1S/C25H20ClF3N6O4/c1-36-23-20(32-34-31)22-19(12-37-24(39-22)13-5-3-2-4-6-13)38-21(23)18-10-15(11-30)33-35(18)17-9-14(26)7-8-16(17)25(27,28)29/h2-10,19-24H,12H2,1H3/t19-,20+,21+,22+,23-,24?/m1/s1.
What are the key properties of 5-[(4aR,6S,7R,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-carbonitrile?
5-[(4aR,6S,7R,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-carbonitrile has a molecular weight of 560.92 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,6S,7R,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-carbonitrile is sourced from PubChem (CID 174226780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).