1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile

C27H19Cl2F5N6O4 — CID 164563065

IUPAC1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(Cl)c(F)c4)c(C#N)n3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H19Cl2F5N6O4/c1-10-36-26(40(37-10)18-6-12(28)2-3-14(18)27(32,33)34)25-22(42)21(24-23(44-25)19(41)9-43-24)39-8-13(17(7-35)38-39)11-4-15(30)20(29)16(31)5-11/h2-6,8,19,21-25,41-42H,9H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1
InChIKeyZOKAYSUWNRRUIU-ULOWQHOMSA-N
MW657.38 g/mol
LogP4.72
Rot. Bonds4

About 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile

1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile (PubChem CID 164563065) has the molecular formula C27H19Cl2F5N6O4 and a molecular weight of 657.38 g/mol. Its IUPAC name is 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile
PubChem CID164563065
Molecular FormulaC27H19Cl2F5N6O4
Molecular Weight657.38 g/mol
Exact Mass656.08
IUPAC Name1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(Cl)c(F)c4)c(C#N)n3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C27H19Cl2F5N6O4/c1-10-36-26(40(37-10)18-6-12(28)2-3-14(18)27(32,33)34)25-22(42)21(24-23(44-25)19(41)9-43-24)39-8-13(17(7-35)38-39)11-4-15(30)20(29)16(31)5-11/h2-6,8,19,21-25,41-42H,9H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1
InChIKeyZOKAYSUWNRRUIU-ULOWQHOMSA-N
XLogP4.72
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.38
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile with MolForge

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
US11267811, Example A58
CID 138516445
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile (CID 164563065) is 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(Cl)c(F)c4)c(C#N)n3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile?
The InChIKey is ZOKAYSUWNRRUIU-ULOWQHOMSA-N. The full InChI is InChI=1S/C27H19Cl2F5N6O4/c1-10-36-26(40(37-10)18-6-12(28)2-3-14(18)27(32,33)34)25-22(42)21(24-23(44-25)19(41)9-43-24)39-8-13(17(7-35)38-39)11-4-15(30)20(29)16(31)5-11/h2-6,8,19,21-25,41-42H,9H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1.
What are the key properties of 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile?
1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile has a molecular weight of 657.38 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-7-yl]-4-(4-chloro-3,5-difluorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 164563065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).