(2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

C23H18Cl2F5N7O4 — CID 155157034

IUPAC(2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C23H18Cl2F5N7O4/c1-8-32-22(37(34-8)13-4-9(24)5-31-21(13)23(28,29)30)20-19(40)17(18(39)14(7-38)41-20)36-6-12(33-35-36)10-2-3-11(25)16(27)15(10)26/h2-6,14,17-20,38-40H,7H2,1H3/t14-,17+,18+,19-,20-/m1/s1
InChIKeyOYXDVHCEHXDUIT-RBUQIHAASA-N
MW622.34 g/mol
LogP3.23
Rot. Bonds5

About (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 155157034) has the molecular formula C23H18Cl2F5N7O4 and a molecular weight of 622.34 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID155157034
Molecular FormulaC23H18Cl2F5N7O4
Molecular Weight622.34 g/mol
Exact Mass621.07
IUPAC Name(2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C23H18Cl2F5N7O4/c1-8-32-22(37(34-8)13-4-9(24)5-31-21(13)23(28,29)30)20-19(40)17(18(39)14(7-38)41-20)36-6-12(33-35-36)10-2-3-11(25)16(27)15(10)26/h2-6,14,17-20,38-40H,7H2,1H3/t14-,17+,18+,19-,20-/m1/s1
InChIKeyOYXDVHCEHXDUIT-RBUQIHAASA-N
XLogP3.23
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.34
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-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 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 (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 155157034) is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1.
What is the InChIKey of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is OYXDVHCEHXDUIT-RBUQIHAASA-N. The full InChI is InChI=1S/C23H18Cl2F5N7O4/c1-8-32-22(37(34-8)13-4-9(24)5-31-21(13)23(28,29)30)20-19(40)17(18(39)14(7-38)41-20)36-6-12(33-35-36)10-2-3-11(25)16(27)15(10)26/h2-6,14,17-20,38-40H,7H2,1H3/t14-,17+,18+,19-,20-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 622.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 155157034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).