3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

C24H20F3N3O3S — CID 134522105

IUPAC3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(NC1CCS(O)(O)C1)c1ccc2c(-c3c(F)cccc3F)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C24H20F3N3O3S/c25-15-5-7-17(8-6-15)30-21-12-14(24(31)28-16-10-11-34(32,33)13-16)4-9-18(21)23(29-30)22-19(26)2-1-3-20(22)27/h1-9,12,16,32-33H,10-11,13H2,(H,28,31)
InChIKeyNRMYMVPQKCPOCL-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.36
Rot. Bonds4

About 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide

3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (PubChem CID 134522105) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
PubChem CID134522105
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Name3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
SMILESO=C(NC1CCS(O)(O)C1)c1ccc2c(-c3c(F)cccc3F)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C24H20F3N3O3S/c25-15-5-7-17(8-6-15)30-21-12-14(24(31)28-16-10-11-34(32,33)13-16)4-9-18(21)23(29-30)22-19(26)2-1-3-20(22)27/h1-9,12,16,32-33H,10-11,13H2,(H,28,31)
InChIKeyNRMYMVPQKCPOCL-UHFFFAOYSA-N
XLogP5.36
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The IUPAC name of 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide (CID 134522105) is 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is O=C(NC1CCS(O)(O)C1)c1ccc2c(-c3c(F)cccc3F)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
The InChIKey is NRMYMVPQKCPOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c25-15-5-7-17(8-6-15)30-21-12-14(24(31)28-16-10-11-34(32,33)13-16)4-9-18(21)23(29-30)22-19(26)2-1-3-20(22)27/h1-9,12,16,32-33H,10-11,13H2,(H,28,31).
What are the key properties of 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide?
3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide is sourced from PubChem (CID 134522105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).