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

C27H26F3N7O3 — CID 118182231

IUPACN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCc4ccccn4)cc3n2)CC1
InChIInChI=1S/C27H26F3N7O3/c1-35-9-11-36(12-10-35)25(38)16-37-15-18-13-22(33-26(39)20-6-4-7-24(32-20)27(28,29)30)23(14-21(18)34-37)40-17-19-5-2-3-8-31-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,33,39)
InChIKeyZAUMSLSRRKGOMS-UHFFFAOYSA-N
MW553.55 g/mol
LogP3.45
Rot. Bonds7

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

N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118182231) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118182231
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCc4ccccn4)cc3n2)CC1
InChIInChI=1S/C27H26F3N7O3/c1-35-9-11-36(12-10-35)25(38)16-37-15-18-13-22(33-26(39)20-6-4-7-24(32-20)27(28,29)30)23(14-21(18)34-37)40-17-19-5-2-3-8-31-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,33,39)
InChIKeyZAUMSLSRRKGOMS-UHFFFAOYSA-N
XLogP3.45
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.45
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-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118182231) is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCc4ccccn4)cc3n2)CC1.
What is the InChIKey of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ZAUMSLSRRKGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-35-9-11-36(12-10-35)25(38)16-37-15-18-13-22(33-26(39)20-6-4-7-24(32-20)27(28,29)30)23(14-21(18)34-37)40-17-19-5-2-3-8-31-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,33,39).
What are the key properties of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 553.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(pyridin-2-ylmethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118182231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).