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

C20H18F2N6O3 — CID 68644866

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1c2cc([N+](=O)[O-])ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O3/c1-12-16-8-15(28(30)31)4-6-19(16)25-27(12)13(2)20(29,9-26-11-23-10-24-26)17-5-3-14(21)7-18(17)22/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyPQZAOTYLBVRLSA-ZUOKHONESA-N
MW428.40 g/mol
LogP3.27
Rot. Bonds6

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

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644866) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-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-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68644866
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1c2cc([N+](=O)[O-])ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18F2N6O3/c1-12-16-8-15(28(30)31)4-6-19(16)25-27(12)13(2)20(29,9-26-11-23-10-24-26)17-5-3-14(21)7-18(17)22/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyPQZAOTYLBVRLSA-ZUOKHONESA-N
XLogP3.27
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.27
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-methyl-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-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644681
(2R,3R)-3-(5-chloro-7-fluoro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644553
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-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
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)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-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-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644866) is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-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-methyl-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-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1c2cc([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-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is PQZAOTYLBVRLSA-ZUOKHONESA-N. The full InChI is InChI=1S/C20H18F2N6O3/c1-12-16-8-15(28(30)31)4-6-19(16)25-27(12)13(2)20(29,9-26-11-23-10-24-26)17-5-3-14(21)7-18(17)22/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 428.40 g/mol, XLogP of 3.27, 6 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-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).