(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H20F2N6O3 — CID 68644681

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCc1c2cc([N+](=O)[O-])ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N6O3/c1-3-20-16-9-15(29(31)32)5-7-19(16)26-28(20)13(2)21(30,10-27-12-24-11-25-27)17-6-4-14(22)8-18(17)23/h4-9,11-13,30H,3,10H2,1-2H3/t13-,21-/m1/s1
InChIKeyUZKDSAZVSGQIFP-LRTDBIEQSA-N
MW442.43 g/mol
LogP3.53
Rot. Bonds7

About (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644681) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68644681
Molecular FormulaC21H20F2N6O3
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCc1c2cc([N+](=O)[O-])ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N6O3/c1-3-20-16-9-15(29(31)32)5-7-19(16)26-28(20)13(2)21(30,10-27-12-24-11-25-27)17-6-4-14(22)8-18(17)23/h4-9,11-13,30H,3,10H2,1-2H3/t13-,21-/m1/s1
InChIKeyUZKDSAZVSGQIFP-LRTDBIEQSA-N
XLogP3.53
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644866
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(4-nitrophenyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 137370910
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoro-1,2,3-benzotriazin-4-one
CID 152591140
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 142700371
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(5-nitro-2-pyridinyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66999671
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-3-(5,6-dichloro-3-ethylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644910
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644681) is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CCc1c2cc([N+](=O)[O-])ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is UZKDSAZVSGQIFP-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-3-20-16-9-15(29(31)32)5-7-19(16)26-28(20)13(2)21(30,10-27-12-24-11-25-27)17-6-4-14(22)8-18(17)23/h4-9,11-13,30H,3,10H2,1-2H3/t13-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 442.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).