methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate

C26H21ClFN3O5S — CID 134522150

IUPACmethyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H21ClFN3O5S/c1-36-25(33)26(12-13-37(34,35)15-26)29-24(32)16-6-11-20-22(14-16)31(18-9-7-17(28)8-10-18)30-23(20)19-4-2-3-5-21(19)27/h2-11,14H,12-13,15H2,1H3,(H,29,32)
InChIKeyCFATULYWZWNETJ-UHFFFAOYSA-N
MW541.99 g/mol
LogP3.95
Rot. Bonds5

About methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate

methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate (PubChem CID 134522150) has the molecular formula C26H21ClFN3O5S and a molecular weight of 541.99 g/mol. Its IUPAC name is methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate
PubChem CID134522150
Molecular FormulaC26H21ClFN3O5S
Molecular Weight541.99 g/mol
Exact Mass541.09
IUPAC Namemethyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C26H21ClFN3O5S/c1-36-25(33)26(12-13-37(34,35)15-26)29-24(32)16-6-11-20-22(14-16)31(18-9-7-17(28)8-10-18)30-23(20)19-4-2-3-5-21(19)27/h2-11,14H,12-13,15H2,1H3,(H,29,32)
InChIKeyCFATULYWZWNETJ-UHFFFAOYSA-N
XLogP3.95
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate with MolForge

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Related Compounds

US11104690, Example 89
CID 134522045
US11104690, Example 117
CID 134522073
US11104690, Example 46
CID 134522136
US11104690, Example 45
CID 134522153
US11104690, Example 54
CID 134522297
US11104690, Example 8
CID 134522482
US11104690, Example 29
CID 134522515
US11104690, Example 23
CID 134522528
US11104690, Example 98
CID 134522556
US11104690, Example 92
CID 134522571
US11104690, Example 85
CID 134522586
US11104690, Example 51
CID 134522609

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate?
The IUPAC name of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate (CID 134522150) is methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate is COC(=O)C1(NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate?
The InChIKey is CFATULYWZWNETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O5S/c1-36-25(33)26(12-13-37(34,35)15-26)29-24(32)16-6-11-20-22(14-16)31(18-9-7-17(28)8-10-18)30-23(20)19-4-2-3-5-21(19)27/h2-11,14H,12-13,15H2,1H3,(H,29,32).
What are the key properties of methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate?
methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate has a molecular weight of 541.99 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carbonyl]amino]-1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 134522150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).