N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C24H25F3N6O4S — CID 118182667

IUPACN-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H25F3N6O4S/c25-24(26,27)21-3-1-2-20(29-21)23(35)28-17-4-5-19-16(12-17)13-33(30-19)14-22(34)32-9-7-31(8-10-32)18-6-11-38(36,37)15-18/h1-5,12-13,18H,6-11,14-15H2,(H,28,35)
InChIKeyWGVZDQYFCPTZBI-UHFFFAOYSA-N
MW550.56 g/mol
LogP2.03
Rot. Bonds5

About N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118182667) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118182667
Molecular FormulaC24H25F3N6O4S
Molecular Weight550.56 g/mol
Exact Mass550.16
IUPAC NameN-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H25F3N6O4S/c25-24(26,27)21-3-1-2-20(29-21)23(35)28-17-4-5-19-16(12-17)13-33(30-19)14-22(34)32-9-7-31(8-10-32)18-6-11-38(36,37)15-18/h1-5,12-13,18H,6-11,14-15H2,(H,28,35)
InChIKeyWGVZDQYFCPTZBI-UHFFFAOYSA-N
XLogP2.03
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118182667) is N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)cc2c1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WGVZDQYFCPTZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c25-24(26,27)21-3-1-2-20(29-21)23(35)28-17-4-5-19-16(12-17)13-33(30-19)14-22(34)32-9-7-31(8-10-32)18-6-11-38(36,37)15-18/h1-5,12-13,18H,6-11,14-15H2,(H,28,35).
What are the key properties of N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 550.56 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118182667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).