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

C22H20F6N6O3 — CID 118172938

IUPACN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C22H20F6N6O3/c1-32-5-7-33(8-6-32)19(35)12-34-11-13-9-16(17(10-15(13)31-34)37-22(26,27)28)30-20(36)14-3-2-4-18(29-14)21(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,30,36)
InChIKeyBHNGXPDMBMTTBN-UHFFFAOYSA-N
MW530.43 g/mol
LogP3.38
Rot. Bonds5

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

N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172938) has the molecular formula C22H20F6N6O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172938
Molecular FormulaC22H20F6N6O3
Molecular Weight530.43 g/mol
Exact Mass530.15
IUPAC NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C22H20F6N6O3/c1-32-5-7-33(8-6-32)19(35)12-34-11-13-9-16(17(10-15(13)31-34)37-22(26,27)28)30-20(36)14-3-2-4-18(29-14)21(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,30,36)
InChIKeyBHNGXPDMBMTTBN-UHFFFAOYSA-N
XLogP3.38
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172938) is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OC(F)(F)F)cc3n2)CC1.
What is the InChIKey of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is BHNGXPDMBMTTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O3/c1-32-5-7-33(8-6-32)19(35)12-34-11-13-9-16(17(10-15(13)31-34)37-22(26,27)28)30-20(36)14-3-2-4-18(29-14)21(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,30,36).
What are the key properties of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 530.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).