N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C26H28F3N7O3 — CID 118182669

IUPACN-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7O3/c27-26(28,29)22-5-3-4-21(31-22)25(39)30-19-6-7-20-18(14-19)15-36(32-20)17-24(38)35-12-10-33(11-13-35)16-23(37)34-8-1-2-9-34/h3-7,14-15H,1-2,8-13,16-17H2,(H,30,39)
InChIKeyOHBAUVUBUIQVCN-UHFFFAOYSA-N
MW543.55 g/mol
LogP2.47
Rot. Bonds6

About N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118182669) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118182669
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC NameN-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7O3/c27-26(28,29)22-5-3-4-21(31-22)25(39)30-19-6-7-20-18(14-19)15-36(32-20)17-24(38)35-12-10-33(11-13-35)16-23(37)34-8-1-2-9-34/h3-7,14-15H,1-2,8-13,16-17H2,(H,30,39)
InChIKeyOHBAUVUBUIQVCN-UHFFFAOYSA-N
XLogP2.47
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118182669) is N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2c1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OHBAUVUBUIQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c27-26(28,29)22-5-3-4-21(31-22)25(39)30-19-6-7-20-18(14-19)15-36(32-20)17-24(38)35-12-10-33(11-13-35)16-23(37)34-8-1-2-9-34/h3-7,14-15H,1-2,8-13,16-17H2,(H,30,39).
What are the key properties of N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118182669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).