N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

C28H28F4N8O2 — CID 169088393

IUPACN-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C
InChIInChI=1S/C28H28F4N8O2/c1-33-15-19-17-39(14-13-38(19)2)26-21(36-27(41)22-10-12-40(37-22)18-9-11-34-35-16-18)7-8-24(25(26)28(30,31)32)42-23-6-4-3-5-20(23)29/h3-12,16,19,33H,13-15,17H2,1-2H3,(H,36,41)/t19-/m1/s1
InChIKeyOVOPLATXDOHPBM-LJQANCHMSA-N
MW584.58 g/mol
LogP4.20
Rot. Bonds8

About N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide

N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (PubChem CID 169088393) has the molecular formula C28H28F4N8O2 and a molecular weight of 584.58 g/mol. Its IUPAC name is N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
PubChem CID169088393
Molecular FormulaC28H28F4N8O2
Molecular Weight584.58 g/mol
Exact Mass584.23
IUPAC NameN-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide
SMILESCNC[C@@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C
InChIInChI=1S/C28H28F4N8O2/c1-33-15-19-17-39(14-13-38(19)2)26-21(36-27(41)22-10-12-40(37-22)18-9-11-34-35-16-18)7-8-24(25(26)28(30,31)32)42-23-6-4-3-5-20(23)29/h3-12,16,19,33H,13-15,17H2,1-2H3,(H,36,41)/t19-/m1/s1
InChIKeyOVOPLATXDOHPBM-LJQANCHMSA-N
XLogP4.20
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide (CID 169088393) is N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is CNC[C@@H]1CN(c2c(NC(=O)c3ccn(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)CCN1C.
What is the InChIKey of N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
The InChIKey is OVOPLATXDOHPBM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28F4N8O2/c1-33-15-19-17-39(14-13-38(19)2)26-21(36-27(41)22-10-12-40(37-22)18-9-11-34-35-16-18)7-8-24(25(26)28(30,31)32)42-23-6-4-3-5-20(23)29/h3-12,16,19,33H,13-15,17H2,1-2H3,(H,36,41)/t19-/m1/s1.
What are the key properties of N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide?
N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide has a molecular weight of 584.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenoxy)-2-[(3R)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-1-pyridazin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 169088393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).