4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile

C25H19F2N7O2 — CID 126558830

IUPAC4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile
SMILESC[C@@H](n1ncc2cc(-c3ccc(C#N)cc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N7O2/c1-16(25(36,13-32-15-29-14-31-32)22-7-6-20(26)9-23(22)27)34-24(35)33-12-19(8-21(33)11-30-34)18-4-2-17(10-28)3-5-18/h2-9,11-12,14-16,36H,13H2,1H3/t16-,25-/m1/s1
InChIKeyQYAGZXUERSYEOH-PUAOIOHZSA-N
MW487.47 g/mol
LogP3.05
Rot. Bonds6

About 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile

4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile (PubChem CID 126558830) has the molecular formula C25H19F2N7O2 and a molecular weight of 487.47 g/mol. Its IUPAC name is 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile
PubChem CID126558830
Molecular FormulaC25H19F2N7O2
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile
SMILESC[C@@H](n1ncc2cc(-c3ccc(C#N)cc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N7O2/c1-16(25(36,13-32-15-29-14-31-32)22-7-6-20(26)9-23(22)27)34-24(35)33-12-19(8-21(33)11-30-34)18-4-2-17(10-28)3-5-18/h2-9,11-12,14-16,36H,13H2,1H3/t16-,25-/m1/s1
InChIKeyQYAGZXUERSYEOH-PUAOIOHZSA-N
XLogP3.05
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile?
The IUPAC name of 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile (CID 126558830) is 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile?
The canonical SMILES for 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile is C[C@@H](n1ncc2cc(-c3ccc(C#N)cc3)cn2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile?
The InChIKey is QYAGZXUERSYEOH-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H19F2N7O2/c1-16(25(36,13-32-15-29-14-31-32)22-7-6-20(26)9-23(22)27)34-24(35)33-12-19(8-21(33)11-30-34)18-4-2-17(10-28)3-5-18/h2-9,11-12,14-16,36H,13H2,1H3/t16-,25-/m1/s1.
What are the key properties of 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile?
4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile has a molecular weight of 487.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxopyrrolo[1,2-d][1,2,4]triazin-7-yl]benzonitrile is sourced from PubChem (CID 126558830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).