N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

C31H37F3N6O3 — CID 134609530

IUPACN-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cnc(N4CCN(CC)CC4)c(C(F)(F)F)c3)ccc2C)cc1C1CCOCC1
InChIInChI=1S/C31H37F3N6O3/c1-4-39-10-12-40(13-11-39)28-26(31(32,33)34)16-22(19-35-28)29(41)36-23-7-6-20(3)24(17-23)27-18-25(21-8-14-42-15-9-21)30(38-37-27)43-5-2/h6-7,16-19,21H,4-5,8-15H2,1-3H3,(H,36,41)
InChIKeyCNGODCYMBQBZGT-UHFFFAOYSA-N
MW598.67 g/mol
LogP5.55
Rot. Bonds8

About N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 134609530) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID134609530
Molecular FormulaC31H37F3N6O3
Molecular Weight598.67 g/mol
Exact Mass598.29
IUPAC NameN-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cnc(N4CCN(CC)CC4)c(C(F)(F)F)c3)ccc2C)cc1C1CCOCC1
InChIInChI=1S/C31H37F3N6O3/c1-4-39-10-12-40(13-11-39)28-26(31(32,33)34)16-22(19-35-28)29(41)36-23-7-6-20(3)24(17-23)27-18-25(21-8-14-42-15-9-21)30(38-37-27)43-5-2/h6-7,16-19,21H,4-5,8-15H2,1-3H3,(H,36,41)
InChIKeyCNGODCYMBQBZGT-UHFFFAOYSA-N
XLogP5.55
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 134609530) is N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3cnc(N4CCN(CC)CC4)c(C(F)(F)F)c3)ccc2C)cc1C1CCOCC1.
What is the InChIKey of N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is CNGODCYMBQBZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-4-39-10-12-40(13-11-39)28-26(31(32,33)34)16-22(19-35-28)29(41)36-23-7-6-20(3)24(17-23)27-18-25(21-8-14-42-15-9-21)30(38-37-27)43-5-2/h6-7,16-19,21H,4-5,8-15H2,1-3H3,(H,36,41).
What are the key properties of N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 134609530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).