1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

C28H28FN3O4S — CID 134522958

IUPAC1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cccc(C(C)(C)O)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C28H28FN3O4S/c1-27(2,34)20-6-4-5-18(15-20)25-23-12-7-19(26(33)30-28(3)13-14-37(35,36)17-28)16-24(23)32(31-25)22-10-8-21(29)9-11-22/h4-12,15-16,34H,13-14,17H2,1-3H3,(H,30,33)
InChIKeyICXHLRRSBSKLON-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.37
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (PubChem CID 134522958) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
PubChem CID134522958
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Name1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cccc(C(C)(C)O)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C28H28FN3O4S/c1-27(2,34)20-6-4-5-18(15-20)25-23-12-7-19(26(33)30-28(3)13-14-37(35,36)17-28)16-24(23)32(31-25)22-10-8-21(29)9-11-22/h4-12,15-16,34H,13-14,17H2,1-3H3,(H,30,33)
InChIKeyICXHLRRSBSKLON-UHFFFAOYSA-N
XLogP4.37
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (CID 134522958) is 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4cccc(C(C)(C)O)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The InChIKey is ICXHLRRSBSKLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-27(2,34)20-6-4-5-18(15-20)25-23-12-7-19(26(33)30-28(3)13-14-37(35,36)17-28)16-24(23)32(31-25)22-10-8-21(29)9-11-22/h4-12,15-16,34H,13-14,17H2,1-3H3,(H,30,33).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(2-hydroxypropan-2-yl)phenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).