3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

C26H21FN4O3S — CID 162678343

IUPAC3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(-c4cccc(C#N)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H21FN4O3S/c1-26(11-12-35(33,34)16-26)29-25(32)19-5-10-22-23(14-19)31(21-8-6-20(27)7-9-21)30-24(22)18-4-2-3-17(13-18)15-28/h2-10,13-14H,11-12,16H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyMQQVYVFZGBOWEK-SANMLTNESA-N
MW488.54 g/mol
LogP4.01
Rot. Bonds4

About 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 162678343) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID162678343
Molecular FormulaC26H21FN4O3S
Molecular Weight488.54 g/mol
Exact Mass488.13
IUPAC Name3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3c(-c4cccc(C#N)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H21FN4O3S/c1-26(11-12-35(33,34)16-26)29-25(32)19-5-10-22-23(14-19)31(21-8-6-20(27)7-9-21)30-24(22)18-4-2-3-17(13-18)15-28/h2-10,13-14H,11-12,16H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyMQQVYVFZGBOWEK-SANMLTNESA-N
XLogP4.01
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 162678343) is 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is C[C@]1(NC(=O)c2ccc3c(-c4cccc(C#N)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is MQQVYVFZGBOWEK-SANMLTNESA-N. The full InChI is InChI=1S/C26H21FN4O3S/c1-26(11-12-35(33,34)16-26)29-25(32)19-5-10-22-23(14-19)31(21-8-6-20(27)7-9-21)30-24(22)18-4-2-3-17(13-18)15-28/h2-10,13-14H,11-12,16H2,1H3,(H,29,32)/t26-/m0/s1.
What are the key properties of 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 162678343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).