3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

C26H23FN4O4S — CID 134522635

IUPAC3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cccc(C(N)=O)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H23FN4O4S/c1-26(11-12-36(34,35)15-26)29-25(33)18-5-10-21-22(14-18)31(20-8-6-19(27)7-9-20)30-23(21)16-3-2-4-17(13-16)24(28)32/h2-10,13-14H,11-12,15H2,1H3,(H2,28,32)(H,29,33)
InChIKeyMNUZTLWQMNMOTD-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.24
Rot. Bonds5

About 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide

3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (PubChem CID 134522635) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
PubChem CID134522635
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
SMILESCC1(NC(=O)c2ccc3c(-c4cccc(C(N)=O)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H23FN4O4S/c1-26(11-12-36(34,35)15-26)29-25(33)18-5-10-21-22(14-18)31(20-8-6-19(27)7-9-20)30-23(21)16-3-2-4-17(13-16)24(28)32/h2-10,13-14H,11-12,15H2,1H3,(H2,28,32)(H,29,33)
InChIKeyMNUZTLWQMNMOTD-UHFFFAOYSA-N
XLogP3.24
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The IUPAC name of 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide (CID 134522635) is 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide.
What is the SMILES notation for 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The canonical SMILES for 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is CC1(NC(=O)c2ccc3c(-c4cccc(C(N)=O)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
The InChIKey is MNUZTLWQMNMOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-26(11-12-36(34,35)15-26)29-25(33)18-5-10-21-22(14-18)31(20-8-6-19(27)7-9-20)30-23(21)16-3-2-4-17(13-16)24(28)32/h2-10,13-14H,11-12,15H2,1H3,(H2,28,32)(H,29,33).
What are the key properties of 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide?
3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamoylphenyl)-1-(4-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)indazole-6-carboxamide is sourced from PubChem (CID 134522635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).