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

C24H27F3N6O3 — CID 118172833

IUPACN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)Oc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H27F3N6O3/c1-15(2)36-20-12-18-16(13-33(30-18)14-22(34)32-9-7-31(3)8-10-32)11-19(20)29-23(35)17-5-4-6-21(28-17)24(25,26)27/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,29,35)
InChIKeyWPCUBQYTMMBMSU-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.26
Rot. Bonds6

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

N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172833) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172833
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC NameN-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)Oc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C24H27F3N6O3/c1-15(2)36-20-12-18-16(13-33(30-18)14-22(34)32-9-7-31(3)8-10-32)11-19(20)29-23(35)17-5-4-6-21(28-17)24(25,26)27/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,29,35)
InChIKeyWPCUBQYTMMBMSU-UHFFFAOYSA-N
XLogP3.26
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.26
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-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172833) is N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)Oc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WPCUBQYTMMBMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-15(2)36-20-12-18-16(13-33(30-18)14-22(34)32-9-7-31(3)8-10-32)11-19(20)29-23(35)17-5-4-6-21(28-17)24(25,26)27/h4-6,11-13,15H,7-10,14H2,1-3H3,(H,29,35).
What are the key properties of N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 3.26, 6 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-propan-2-yloxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).