1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide

C25H22FN3O3S — CID 162678379

IUPAC1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccccc4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H22FN3O3S/c1-25(13-14-33(31,32)16-25)27-24(30)18-7-12-21-22(15-18)29(20-10-8-19(26)9-11-20)28-23(21)17-5-3-2-4-6-17/h2-12,15H,13-14,16H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyFDFBWOYTYNTNTH-RUZDIDTESA-N
MW463.53 g/mol
LogP4.14
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide

1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide (PubChem CID 162678379) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide
PubChem CID162678379
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4ccccc4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H22FN3O3S/c1-25(13-14-33(31,32)16-25)27-24(30)18-7-12-21-22(15-18)29(20-10-8-19(26)9-11-20)28-23(21)17-5-3-2-4-6-17/h2-12,15H,13-14,16H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyFDFBWOYTYNTNTH-RUZDIDTESA-N
XLogP4.14
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide (CID 162678379) is 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4ccccc4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide?
The InChIKey is FDFBWOYTYNTNTH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-25(13-14-33(31,32)16-25)27-24(30)18-7-12-21-22(15-18)29(20-10-8-19(26)9-11-20)28-23(21)17-5-3-2-4-6-17/h2-12,15H,13-14,16H2,1H3,(H,27,30)/t25-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide?
1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylindazole-6-carboxamide is sourced from PubChem (CID 162678379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).