3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile

C27H20F6N6O4 — CID 164563194

IUPAC3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cc(C#N)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H20F6N6O4/c1-11-36-26(39(37-11)18-4-12(7-34)2-3-15(18)27(31,32)33)25-22(41)21(24-23(43-25)19(40)10-42-24)38-9-14(8-35-38)13-5-16(28)20(30)17(29)6-13/h2-6,8-9,19,21-25,40-41H,10H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1
InChIKeyUTWNGAFPSKRYKT-ULOWQHOMSA-N
MW606.48 g/mol
LogP3.55
Rot. Bonds4

About 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile

3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile (PubChem CID 164563194) has the molecular formula C27H20F6N6O4 and a molecular weight of 606.48 g/mol. Its IUPAC name is 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile
PubChem CID164563194
Molecular FormulaC27H20F6N6O4
Molecular Weight606.48 g/mol
Exact Mass606.15
IUPAC Name3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cc(C#N)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H20F6N6O4/c1-11-36-26(39(37-11)18-4-12(7-34)2-3-15(18)27(31,32)33)25-22(41)21(24-23(43-25)19(40)10-42-24)38-9-14(8-35-38)13-5-16(28)20(30)17(29)6-13/h2-6,8-9,19,21-25,40-41H,10H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1
InChIKeyUTWNGAFPSKRYKT-ULOWQHOMSA-N
XLogP3.55
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

US11267811, Example 36
CID 138516466
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CID 138516502
US11267811, Example 25
CID 138516661
US11267811, Example 26
CID 138516794
US11267811, Example 100
CID 138516804
US11267811, Example 153
CID 138516827
US11267811, Example 307
CID 138516833
US11267811, Example 155
CID 138516892
US11267811, Example 20
CID 138516951
US11267811, Example 71
CID 138577176
US11267811, Example 38
CID 138577181
US11267811, Example 39
CID 138577356

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile (CID 164563194) is 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cc(C#N)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is UTWNGAFPSKRYKT-ULOWQHOMSA-N. The full InChI is InChI=1S/C27H20F6N6O4/c1-11-36-26(39(37-11)18-4-12(7-34)2-3-15(18)27(31,32)33)25-22(41)21(24-23(43-25)19(40)10-42-24)38-9-14(8-35-38)13-5-16(28)20(30)17(29)6-13/h2-6,8-9,19,21-25,40-41H,10H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1.
What are the key properties of 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile?
3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 606.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164563194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).