N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H21F3N6O3 — CID 136985369

IUPACN-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(O)cc3n2)CC1
InChIInChI=1S/C21H21F3N6O3/c1-28-5-7-29(8-6-28)19(32)12-30-11-13-9-16(17(31)10-15(13)27-30)26-20(33)14-3-2-4-18(25-14)21(22,23)24/h2-4,9-11,31H,5-8,12H2,1H3,(H,26,33)
InChIKeyKDBRMDIWJYKEQR-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.18
Rot. Bonds4

About N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 136985369) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID136985369
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC NameN-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(O)cc3n2)CC1
InChIInChI=1S/C21H21F3N6O3/c1-28-5-7-29(8-6-28)19(32)12-30-11-13-9-16(17(31)10-15(13)27-30)26-20(33)14-3-2-4-18(25-14)21(22,23)24/h2-4,9-11,31H,5-8,12H2,1H3,(H,26,33)
InChIKeyKDBRMDIWJYKEQR-UHFFFAOYSA-N
XLogP2.18
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 136985369) is N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(O)cc3n2)CC1.
What is the InChIKey of N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KDBRMDIWJYKEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-28-5-7-29(8-6-28)19(32)12-30-11-13-9-16(17(31)10-15(13)27-30)26-20(33)14-3-2-4-18(25-14)21(22,23)24/h2-4,9-11,31H,5-8,12H2,1H3,(H,26,33).
What are the key properties of N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroxy-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 136985369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).