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

C25H26ClF3N6O4 — CID 118173062

IUPACN-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(CO)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)CC1
InChIInChI=1S/C25H26ClF3N6O4/c1-24(2,14-36)23(39)34-8-6-33(7-9-34)21(37)13-35-12-15-10-19(16(26)11-18(15)32-35)31-22(38)17-4-3-5-20(30-17)25(27,28)29/h3-5,10-12,36H,6-9,13-14H2,1-2H3,(H,31,38)
InChIKeyGSAKEQDAHIKBBU-UHFFFAOYSA-N
MW566.97 g/mol
LogP3.05
Rot. Bonds6

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

N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118173062) has the molecular formula C25H26ClF3N6O4 and a molecular weight of 566.97 g/mol. Its IUPAC name is N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118173062
Molecular FormulaC25H26ClF3N6O4
Molecular Weight566.97 g/mol
Exact Mass566.17
IUPAC NameN-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(CO)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)CC1
InChIInChI=1S/C25H26ClF3N6O4/c1-24(2,14-36)23(39)34-8-6-33(7-9-34)21(37)13-35-12-15-10-19(16(26)11-18(15)32-35)31-22(38)17-4-3-5-20(30-17)25(27,28)29/h3-5,10-12,36H,6-9,13-14H2,1-2H3,(H,31,38)
InChIKeyGSAKEQDAHIKBBU-UHFFFAOYSA-N
XLogP3.05
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.97
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118173062) is N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(CO)C(=O)N1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(Cl)cc3n2)CC1.
What is the InChIKey of N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is GSAKEQDAHIKBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O4/c1-24(2,14-36)23(39)34-8-6-33(7-9-34)21(37)13-35-12-15-10-19(16(26)11-18(15)32-35)31-22(38)17-4-3-5-20(30-17)25(27,28)29/h3-5,10-12,36H,6-9,13-14H2,1-2H3,(H,31,38).
What are the key properties of N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 566.97 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[2-[4-(3-hydroxy-2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118173062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).