N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C32H36F4N6O3 — CID 137376288

IUPACN-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCN(C(C)=O)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C32H36F4N6O3/c1-21(43)41-14-10-40(11-15-41)20-22-4-6-27(33)24(16-22)23-5-7-29(42-12-8-39(2)9-13-42)28(17-23)38-31(44)25-19-37-30(45-3)18-26(25)32(34,35)36/h4-7,16-19H,8-15,20H2,1-3H3,(H,38,44)
InChIKeyMLAYYWSYGKSRBO-UHFFFAOYSA-N
MW628.67 g/mol
LogP4.58
Rot. Bonds7

About N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376288) has the molecular formula C32H36F4N6O3 and a molecular weight of 628.67 g/mol. Its IUPAC name is N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376288
Molecular FormulaC32H36F4N6O3
Molecular Weight628.67 g/mol
Exact Mass628.28
IUPAC NameN-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCN(C(C)=O)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C32H36F4N6O3/c1-21(43)41-14-10-40(11-15-41)20-22-4-6-27(33)24(16-22)23-5-7-29(42-12-8-39(2)9-13-42)28(17-23)38-31(44)25-19-37-30(45-3)18-26(25)32(34,35)36/h4-7,16-19H,8-15,20H2,1-3H3,(H,38,44)
InChIKeyMLAYYWSYGKSRBO-UHFFFAOYSA-N
XLogP4.58
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376288) is N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CCN(C(C)=O)CC4)ccc3F)ccc2N2CCN(C)CC2)cn1.
What is the InChIKey of N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MLAYYWSYGKSRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N6O3/c1-21(43)41-14-10-40(11-15-41)20-22-4-6-27(33)24(16-22)23-5-7-29(42-12-8-39(2)9-13-42)28(17-23)38-31(44)25-19-37-30(45-3)18-26(25)32(34,35)36/h4-7,16-19H,8-15,20H2,1-3H3,(H,38,44).
What are the key properties of N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).