N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C25H26F4N6O2 — CID 164607912

IUPACN-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1cc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnn1
InChIInChI=1S/C25H26F4N6O2/c1-13-5-16(9-31-33-13)17-6-21(22(8-20(17)26)35-11-14(2)34(4)15(3)12-35)32-24(37)18-10-30-23(36)7-19(18)25(27,28)29/h5-10,14-15,18H,11-12H2,1-4H3,(H,32,37)/t14-,15+,18?
InChIKeyHRPLNKAGIXGSTA-MVVMVCHASA-N
MW518.52 g/mol
LogP3.77
Rot. Bonds4

About N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607912) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607912
Molecular FormulaC25H26F4N6O2
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC NameN-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1cc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnn1
InChIInChI=1S/C25H26F4N6O2/c1-13-5-16(9-31-33-13)17-6-21(22(8-20(17)26)35-11-14(2)34(4)15(3)12-35)32-24(37)18-10-30-23(36)7-19(18)25(27,28)29/h5-10,14-15,18H,11-12H2,1-4H3,(H,32,37)/t14-,15+,18?
InChIKeyHRPLNKAGIXGSTA-MVVMVCHASA-N
XLogP3.77
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide with MolForge

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Related Compounds

7-Methyl-4-(3-pyridazin-4-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 22317408
7-methyl-4-(3-(pyridazin-3-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 53323293
US11174250, Example 96
CID 137376461
US11319299, Example 717
CID 137377608
US11319299, Example 180
CID 138541817
US11319299, Example 715
CID 138551517
US11319299, Example 35
CID 164607836
US11319299, Example 36
CID 164607837
US11319299, Example 131
CID 164607899
US11319299, Example 132
CID 164607900
US11319299, Example 133
CID 164607901
US11319299, Example 146
CID 164607909

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607912) is N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is Cc1cc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnn1.
What is the InChIKey of N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is HRPLNKAGIXGSTA-MVVMVCHASA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-13-5-16(9-31-33-13)17-6-21(22(8-20(17)26)35-11-14(2)34(4)15(3)12-35)32-24(37)18-10-30-23(36)7-19(18)25(27,28)29/h5-10,14-15,18H,11-12H2,1-4H3,(H,32,37)/t14-,15+,18?.
What are the key properties of N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(6-methylpyridazin-4-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).