(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

C26H22ClF5N6O4 — CID 168949608

IUPAC(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(C)c(F)c4F)cn3)[C@@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C26H22ClF5N6O4/c1-10-3-4-14(18(29)17(10)28)12-6-34-37(8-12)19-20(40)23(42-21-16(39)9-41-22(19)21)25-35-11(2)36-38(25)15-5-13(27)7-33-24(15)26(30,31)32/h3-8,16,19-23,39-40H,9H2,1-2H3/t16?,19?,20-,21?,22+,23+/m0/s1
InChIKeyZUDQCMXBNHXYKX-UJLKRSPQSA-N
MW612.94 g/mol
LogP3.89
Rot. Bonds4

About (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 168949608) has the molecular formula C26H22ClF5N6O4 and a molecular weight of 612.94 g/mol. Its IUPAC name is (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

Compound Name(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID168949608
Molecular FormulaC26H22ClF5N6O4
Molecular Weight612.94 g/mol
Exact Mass612.13
IUPAC Name(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(C)c(F)c4F)cn3)[C@@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C26H22ClF5N6O4/c1-10-3-4-14(18(29)17(10)28)12-6-34-37(8-12)19-20(40)23(42-21-16(39)9-41-22(19)21)25-35-11(2)36-38(25)15-5-13(27)7-33-24(15)26(30,31)32/h3-8,16,19-23,39-40H,9H2,1-2H3/t16?,19?,20-,21?,22+,23+/m0/s1
InChIKeyZUDQCMXBNHXYKX-UJLKRSPQSA-N
XLogP3.89
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.94
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol with MolForge

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

Launch Full Analysis

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 A58
CID 138516445
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627
US11267811, Example 250
CID 138516837
US11267811, Example 21
CID 138516863
US11267811, Example A51
CID 138516875

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The IUPAC name of (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 168949608) is (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.
What is the SMILES notation for (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The canonical SMILES for (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(C)c(F)c4F)cn3)[C@@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1.
What is the InChIKey of (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is ZUDQCMXBNHXYKX-UJLKRSPQSA-N. The full InChI is InChI=1S/C26H22ClF5N6O4/c1-10-3-4-14(18(29)17(10)28)12-6-34-37(8-12)19-20(40)23(42-21-16(39)9-41-22(19)21)25-35-11(2)36-38(25)15-5-13(27)7-33-24(15)26(30,31)32/h3-8,16,19-23,39-40H,9H2,1-2H3/t16?,19?,20-,21?,22+,23+/m0/s1.
What are the key properties of (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 612.94 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-7-[4-(2,3-difluoro-4-methylphenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 168949608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).