3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

C26H20F2N4O3S — CID 162678368

IUPAC3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cc(C#N)ccc4F)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H20F2N4O3S/c1-26(10-11-36(34,35)15-26)30-25(33)17-3-8-20-23(13-17)32(19-6-4-18(27)5-7-19)31-24(20)21-12-16(14-29)2-9-22(21)28/h2-9,12-13H,10-11,15H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyVYZNRYRWALHIOT-AREMUKBSSA-N
MW506.53 g/mol
LogP4.15
Rot. Bonds4

About 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide

3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (PubChem CID 162678368) has the molecular formula C26H20F2N4O3S and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
PubChem CID162678368
Molecular FormulaC26H20F2N4O3S
Molecular Weight506.53 g/mol
Exact Mass506.12
IUPAC Name3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide
SMILESC[C@@]1(NC(=O)c2ccc3c(-c4cc(C#N)ccc4F)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H20F2N4O3S/c1-26(10-11-36(34,35)15-26)30-25(33)17-3-8-20-23(13-17)32(19-6-4-18(27)5-7-19)31-24(20)21-12-16(14-29)2-9-22(21)28/h2-9,12-13H,10-11,15H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyVYZNRYRWALHIOT-AREMUKBSSA-N
XLogP4.15
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The IUPAC name of 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide (CID 162678368) is 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is C[C@@]1(NC(=O)c2ccc3c(-c4cc(C#N)ccc4F)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
The InChIKey is VYZNRYRWALHIOT-AREMUKBSSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c1-26(10-11-36(34,35)15-26)30-25(33)17-3-8-20-23(13-17)32(19-6-4-18(27)5-7-19)31-24(20)21-12-16(14-29)2-9-22(21)28/h2-9,12-13H,10-11,15H2,1H3,(H,30,33)/t26-/m1/s1.
What are the key properties of 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide?
3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-fluorophenyl)-1-(4-fluorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]indazole-6-carboxamide is sourced from PubChem (CID 162678368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).