4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile

C27H24BrClF2N6O4 — CID 168949676

About 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile

4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 168949676) has the molecular formula C27H24BrClF2N6O4 and a molecular weight of 649.88 g/mol. Its IUPAC name is 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile
• PubChem CID: 168949676
• Molecular Formula: C27H24BrClF2N6O4
• Molecular Weight: 649.88 g/mol
• Exact Mass: 648.07
• IUPAC Name: 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile
• SMILES: CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)ccc2C#N)C(O)C1n1cc(-c2ccc(Cl)c(F)c2F)cn1
• InChI: InChI=1S/C27H24BrClF2N6O4/c1-12(38)24-25(40-3)22(36-11-15(10-33-36)17-6-7-18(29)21(31)20(17)30)23(39)26(41-24)27-34-13(2)35-37(27)19-8-16(28)5-4-14(19)9-32/h4-8,10-12,22-26,38-39H,1-3H3/t12?,22?,23?,24?,25-,26-/m1/s1
• InChIKey: MTGNHDDLFUIOQA-UIBXDSELSA-N
• XLogP: 4.44
• TPSA: 131.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?

The IUPAC name of 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile (CID 168949676) is 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile.

What is the SMILES notation for 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?

The canonical SMILES for 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-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(-c2ccc(Cl)c(F)c2F)cn1.

What is the InChIKey of 4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?

The InChIKey is MTGNHDDLFUIOQA-UIBXDSELSA-N. The full InChI is InChI=1S/C27H24BrClF2N6O4/c1-12(38)24-25(40-3)22(36-11-15(10-33-36)17-6-7-18(29)21(31)20(17)30)23(39)26(41-24)27-34-13(2)35-37(27)19-8-16(28)5-4-14(19)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)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile?

4-bromo-2-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 649.88 g/mol, XLogP of 4.44, 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)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 168949676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).