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

C24H22ClF3N6O4 — CID 174226767

IUPAC5-[(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
SMILESCO[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(N)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H22ClF3N6O4/c1-35-19-12-36-17-11-37-22(13-5-3-2-4-6-13)38-21(17)23(19,32-33-30)18-10-20(29)31-34(18)16-9-14(25)7-8-15(16)24(26,27)28/h2-10,17,19,21-22H,11-12H2,1H3,(H2,29,31)/t17-,19+,21+,22?,23?/m1/s1
InChIKeyQYPJJQHNJWFVGO-PNARHLTRSA-N
MW550.93 g/mol
LogP5.16
Rot. Bonds5

About 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

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 (PubChem CID 174226767) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID174226767
Molecular FormulaC24H22ClF3N6O4
Molecular Weight550.93 g/mol
Exact Mass550.13
IUPAC Name5-[(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
SMILESCO[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(N)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C24H22ClF3N6O4/c1-35-19-12-36-17-11-37-22(13-5-3-2-4-6-13)38-21(17)23(19,32-33-30)18-10-20(29)31-34(18)16-9-14(25)7-8-15(16)24(26,27)28/h2-10,17,19,21-22H,11-12H2,1H3,(H2,29,31)/t17-,19+,21+,22?,23?/m1/s1
InChIKeyQYPJJQHNJWFVGO-PNARHLTRSA-N
XLogP5.16
TPSA129.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 55.16
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1CO[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(N)nn1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QYPJJQHNJWFVGO-PNARHLTRSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4/c1-35-19-12-36-17-11-37-22(13-5-3-2-4-6-13)38-21(17)23(19,32-33-30)18-10-20(29)31-34(18)16-9-14(25)7-8-15(16)24(26,27)28/h2-10,17,19,21-22H,11-12H2,1H3,(H2,29,31)/t17-,19+,21+,22?,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.93 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174226767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).