4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole

C30H23BrF2N2O4S — CID 167528258

IUPAC4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole
SMILESO=S(=O)(c1ccc2c(c(OC(F)F)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br)C1COC1
InChIInChI=1S/C30H23BrF2N2O4S/c31-27-25(40(36,37)23-18-38-19-23)17-16-24-26(27)28(39-29(32)33)34-35(24)30(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23,29H,18-19H2
InChIKeyFYKCLKDTPUXRFQ-UHFFFAOYSA-N
MW625.49 g/mol
LogP6.41
Rot. Bonds8

About 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole

4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole (PubChem CID 167528258) has the molecular formula C30H23BrF2N2O4S and a molecular weight of 625.49 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole.

Molecular Properties

Compound Name4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole
PubChem CID167528258
Molecular FormulaC30H23BrF2N2O4S
Molecular Weight625.49 g/mol
Exact Mass624.05
IUPAC Name4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole
SMILESO=S(=O)(c1ccc2c(c(OC(F)F)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br)C1COC1
InChIInChI=1S/C30H23BrF2N2O4S/c31-27-25(40(36,37)23-18-38-19-23)17-16-24-26(27)28(39-29(32)33)34-35(24)30(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23,29H,18-19H2
InChIKeyFYKCLKDTPUXRFQ-UHFFFAOYSA-N
XLogP6.41
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopropylsulfonyl-3-methylphenyl)-3-(difluoromethoxy)-1-tritylpyrazolo[3,4-c]pyridine-5-carbonitrile
CID 167528197
3-(difluoromethoxy)-1-tritylpyrazolo[4,3-b]pyridine
CID 175870619
2-(oxetan-3-ylsulfonyl)phenol
CID 84680337
3-(difluoromethoxy)-4-[4-(difluoromethylsulfonyl)-3-methylphenyl]-1-tritylpyrazole
CID 172724808
3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
O-[[2-(oxetan-3-ylsulfonyl)phenyl]methyl]hydroxylamine
CID 117359913
4-cyclohexyloxy-3-(furan-3-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 59619118
3-methyl-3-[2-(oxetan-3-ylsulfonyl)phenyl]butanoic acid
CID 117480896
3-amino-4-(oxetan-3-ylsulfonyl)benzoic acid
CID 84805532
3-ethyl-6-methyl-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 123593101
1-[[2-(difluoromethoxy)phenyl]-diphenylmethyl]pyrazole
CID 175419791
3-(benzenesulfonyl)-4-bromooxolane
CID 12543461

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole?
The IUPAC name of 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole (CID 167528258) is 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole.
What is the SMILES notation for 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole?
The canonical SMILES for 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole is O=S(=O)(c1ccc2c(c(OC(F)F)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1Br)C1COC1.
What is the InChIKey of 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole?
The InChIKey is FYKCLKDTPUXRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrF2N2O4S/c31-27-25(40(36,37)23-18-38-19-23)17-16-24-26(27)28(39-29(32)33)34-35(24)30(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23,29H,18-19H2.
What are the key properties of 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole?
4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole has a molecular weight of 625.49 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethoxy)-5-(oxetan-3-ylsulfonyl)-1-tritylindazole is sourced from PubChem (CID 167528258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).