(3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol

C26H21Cl2F5N6O4 — CID 164563071

IUPAC(3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol
SMILESCO[C@H]1C(C(C)O)OC(c2nc(C)nn2-c2cc(Cl)cnc2C(F)(F)F)=C(O)C1n1cc(-c2cc(F)c(Cl)c(F)c2)cn1
InChIInChI=1S/C26H21Cl2F5N6O4/c1-10(40)21-22(42-3)19(38-9-13(7-35-38)12-4-15(29)18(28)16(30)5-12)20(41)23(43-21)25-36-11(2)37-39(25)17-6-14(27)8-34-24(17)26(31,32)33/h4-10,19,21-22,40-41H,1-3H3/t10?,19?,21?,22-/m1/s1
InChIKeyGKHFOJGVZXVAHG-RDZOSWBDSA-N
MW647.39 g/mol
LogP5.70
Rot. Bonds6

About (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol

(3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol (PubChem CID 164563071) has the molecular formula C26H21Cl2F5N6O4 and a molecular weight of 647.39 g/mol. Its IUPAC name is (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol.

Molecular Properties

Compound Name(3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol
PubChem CID164563071
Molecular FormulaC26H21Cl2F5N6O4
Molecular Weight647.39 g/mol
Exact Mass646.09
IUPAC Name(3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol
SMILESCO[C@H]1C(C(C)O)OC(c2nc(C)nn2-c2cc(Cl)cnc2C(F)(F)F)=C(O)C1n1cc(-c2cc(F)c(Cl)c(F)c2)cn1
InChIInChI=1S/C26H21Cl2F5N6O4/c1-10(40)21-22(42-3)19(38-9-13(7-35-38)12-4-15(29)18(28)16(30)5-12)20(41)23(43-21)25-36-11(2)37-39(25)17-6-14(27)8-34-24(17)26(31,32)33/h4-10,19,21-22,40-41H,1-3H3/t10?,19?,21?,22-/m1/s1
InChIKeyGKHFOJGVZXVAHG-RDZOSWBDSA-N
XLogP5.70
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.39
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol with MolForge

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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 (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol?
The IUPAC name of (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol (CID 164563071) is (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol.
What is the SMILES notation for (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol?
The canonical SMILES for (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol is CO[C@H]1C(C(C)O)OC(c2nc(C)nn2-c2cc(Cl)cnc2C(F)(F)F)=C(O)C1n1cc(-c2cc(F)c(Cl)c(F)c2)cn1.
What is the InChIKey of (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol?
The InChIKey is GKHFOJGVZXVAHG-RDZOSWBDSA-N. The full InChI is InChI=1S/C26H21Cl2F5N6O4/c1-10(40)21-22(42-3)19(38-9-13(7-35-38)12-4-15(29)18(28)16(30)5-12)20(41)23(43-21)25-36-11(2)37-39(25)17-6-14(27)8-34-24(17)26(31,32)33/h4-10,19,21-22,40-41H,1-3H3/t10?,19?,21?,22-/m1/s1.
What are the key properties of (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol?
(3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol has a molecular weight of 647.39 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(4-chloro-3,5-difluorophenyl)pyrazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-(1-hydroxyethyl)-3-methoxy-3,4-dihydro-2H-pyran-5-ol is sourced from PubChem (CID 164563071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).