3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one

C25H22F2N6O3 — CID 137370669

IUPAC3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cc3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)n3c2)cc1
InChIInChI=1S/C25H22F2N6O3/c1-16(25(35,13-31-15-28-14-30-31)22-8-5-19(26)10-23(22)27)33-24(34)32-12-18(9-20(32)11-29-33)17-3-6-21(36-2)7-4-17/h3-12,14-16,35H,13H2,1-2H3/t16-,25-/m1/s1
InChIKeySQVRHWIZZFOWBI-PUAOIOHZSA-N
MW492.49 g/mol
LogP3.19
Rot. Bonds7

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

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 137370669) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID137370669
Molecular FormulaC25H22F2N6O3
Molecular Weight492.49 g/mol
Exact Mass492.17
IUPAC Name3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cc3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)n3c2)cc1
InChIInChI=1S/C25H22F2N6O3/c1-16(25(35,13-31-15-28-14-30-31)22-8-5-19(26)10-23(22)27)33-24(34)32-12-18(9-20(32)11-29-33)17-3-6-21(36-2)7-4-17/h3-12,14-16,35H,13H2,1-2H3/t16-,25-/m1/s1
InChIKeySQVRHWIZZFOWBI-PUAOIOHZSA-N
XLogP3.19
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 137370669) is 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is COc1ccc(-c2cc3cnn([C@H](C)[C@](O)(Cn4cncn4)c4ccc(F)cc4F)c(=O)n3c2)cc1.
What is the InChIKey of 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is SQVRHWIZZFOWBI-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c1-16(25(35,13-31-15-28-14-30-31)22-8-5-19(26)10-23(22)27)33-24(34)32-12-18(9-20(32)11-29-33)17-3-6-21(36-2)7-4-17/h3-12,14-16,35H,13H2,1-2H3/t16-,25-/m1/s1.
What are the key properties of 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 492.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-methoxyphenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 137370669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).