4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile

C27H24BrF3N6O4 — CID 164563099

IUPAC4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)ccc2C#N)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C27H24BrF3N6O4/c1-12(38)24-25(40-3)22(36-11-16(10-33-36)15-6-18(29)21(31)19(30)7-15)23(39)26(41-24)27-34-13(2)35-37(27)20-8-17(28)5-4-14(20)9-32/h4-8,10-12,22-26,38-39H,1-3H3/t12?,22?,23?,24?,25-,26-/m1/s1
InChIKeyMDAVYAJITRBYDL-UIBXDSELSA-N
MW633.43 g/mol
LogP3.93
Rot. Bonds6

About 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile

4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 164563099) has the molecular formula C27H24BrF3N6O4 and a molecular weight of 633.43 g/mol. Its IUPAC name is 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile
PubChem CID164563099
Molecular FormulaC27H24BrF3N6O4
Molecular Weight633.43 g/mol
Exact Mass632.10
IUPAC Name4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)ccc2C#N)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C27H24BrF3N6O4/c1-12(38)24-25(40-3)22(36-11-16(10-33-36)15-6-18(29)21(31)19(30)7-15)23(39)26(41-24)27-34-13(2)35-37(27)20-8-17(28)5-4-14(20)9-32/h4-8,10-12,22-26,38-39H,1-3H3/t12?,22?,23?,24?,25-,26-/m1/s1
InChIKeyMDAVYAJITRBYDL-UIBXDSELSA-N
XLogP3.93
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile with MolForge

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Related Compounds

US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 27
CID 138516428
US11267811, Example A38
CID 138516434
US11267811, Example A61
CID 138516437
US11267811, Example 88
CID 138516857
US11267811, Example A35
CID 138517026
US11267811, Example 71
CID 138577176
(2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516655
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516697
6-[4-(4-Bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552193

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile (CID 164563099) is 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)ccc2C#N)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1.
What is the InChIKey of 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is MDAVYAJITRBYDL-UIBXDSELSA-N. The full InChI is InChI=1S/C27H24BrF3N6O4/c1-12(38)24-25(40-3)22(36-11-16(10-33-36)15-6-18(29)21(31)19(30)7-15)23(39)26(41-24)27-34-13(2)35-37(27)20-8-17(28)5-4-14(20)9-32/h4-8,10-12,22-26,38-39H,1-3H3/t12?,22?,23?,24?,25-,26-/m1/s1.
What are the key properties of 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?
4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 633.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-[(2S,5R)-3-hydroxy-6-(1-hydroxyethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 164563099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).