[3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone

C26H18F4N4O4 — CID 162602541

IUPAC[3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone
SMILESCc1noc(-c2ccc3c(-c4ccc(C(O)O)cc4F)nn(C(=O)c4c(C)cccc4C(F)(F)F)c3c2)n1
InChIInChI=1S/C26H18F4N4O4/c1-12-4-3-5-18(26(28,29)30)21(12)24(35)34-20-11-14(23-31-13(2)33-38-23)6-9-17(20)22(32-34)16-8-7-15(25(36)37)10-19(16)27/h3-11,25,36-37H,1-2H3
InChIKeyPKNGFQOJKFYEMS-UHFFFAOYSA-N
MW526.45 g/mol
LogP5.20
Rot. Bonds4

About [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone

[3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone (PubChem CID 162602541) has the molecular formula C26H18F4N4O4 and a molecular weight of 526.45 g/mol. Its IUPAC name is [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone
PubChem CID162602541
Molecular FormulaC26H18F4N4O4
Molecular Weight526.45 g/mol
Exact Mass526.13
IUPAC Name[3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone
SMILESCc1noc(-c2ccc3c(-c4ccc(C(O)O)cc4F)nn(C(=O)c4c(C)cccc4C(F)(F)F)c3c2)n1
InChIInChI=1S/C26H18F4N4O4/c1-12-4-3-5-18(26(28,29)30)21(12)24(35)34-20-11-14(23-31-13(2)33-38-23)6-9-17(20)22(32-34)16-8-7-15(25(36)37)10-19(16)27/h3-11,25,36-37H,1-2H3
InChIKeyPKNGFQOJKFYEMS-UHFFFAOYSA-N
XLogP5.20
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone (CID 162602541) is [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone is Cc1noc(-c2ccc3c(-c4ccc(C(O)O)cc4F)nn(C(=O)c4c(C)cccc4C(F)(F)F)c3c2)n1.
What is the InChIKey of [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone?
The InChIKey is PKNGFQOJKFYEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4O4/c1-12-4-3-5-18(26(28,29)30)21(12)24(35)34-20-11-14(23-31-13(2)33-38-23)6-9-17(20)22(32-34)16-8-7-15(25(36)37)10-19(16)27/h3-11,25,36-37H,1-2H3.
What are the key properties of [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone?
[3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone has a molecular weight of 526.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dihydroxymethyl)-2-fluorophenyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]-[2-methyl-6-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 162602541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).