N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C28H30F4N4O3 — CID 163199823

IUPACN-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCC(C)COc1ccc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F4N4O3/c1-17(2)16-39-19-5-6-23(29)20(13-19)18-4-7-25(36-10-8-35(3)9-11-36)24(12-18)34-27(38)21-15-33-26(37)14-22(21)28(30,31)32/h4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,34,38)
InChIKeyAPACXONSVWOILJ-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.93
Rot. Bonds7

About N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199823) has the molecular formula C28H30F4N4O3 and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID163199823
Molecular FormulaC28H30F4N4O3
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC NameN-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCC(C)COc1ccc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F4N4O3/c1-17(2)16-39-19-5-6-23(29)20(13-19)18-4-7-25(36-10-8-35(3)9-11-36)24(12-18)34-27(38)21-15-33-26(37)14-22(21)28(30,31)32/h4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,34,38)
InChIKeyAPACXONSVWOILJ-UHFFFAOYSA-N
XLogP4.93
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199823) is N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CC(C)COc1ccc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c2)c1.
What is the InChIKey of N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is APACXONSVWOILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O3/c1-17(2)16-39-19-5-6-23(29)20(13-19)18-4-7-25(36-10-8-35(3)9-11-36)24(12-18)34-27(38)21-15-33-26(37)14-22(21)28(30,31)32/h4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,34,38).
What are the key properties of N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).