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

C25H26F4N6O2 — CID 164607834

IUPACN-[4-fluoro-5-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C25H26F4N6O2/c1-13-11-35(12-14(2)34(13)4)22-7-20(26)17(16-8-30-15(3)31-9-16)5-21(22)33-24(37)18-10-32-23(36)6-19(18)25(27,28)29/h5-10,13-14,18H,11-12H2,1-4H3,(H,33,37)/t13-,14+,18?
InChIKeySLVDJOXWDCVZDD-UUVAVEHKSA-N
MW518.52 g/mol
LogP3.77
Rot. Bonds4

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

N-[4-fluoro-5-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607834) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607834
Molecular FormulaC25H26F4N6O2
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC NameN-[4-fluoro-5-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1ncc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C25H26F4N6O2/c1-13-11-35(12-14(2)34(13)4)22-7-20(26)17(16-8-30-15(3)31-9-16)5-21(22)33-24(37)18-10-32-23(36)6-19(18)25(27,28)29/h5-10,13-14,18H,11-12H2,1-4H3,(H,33,37)/t13-,14+,18?
InChIKeySLVDJOXWDCVZDD-UUVAVEHKSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607834) is N-[4-fluoro-5-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is Cc1ncc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1.
What is the InChIKey of N-[4-fluoro-5-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is SLVDJOXWDCVZDD-UUVAVEHKSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-13-11-35(12-14(2)34(13)4)22-7-20(26)17(16-8-30-15(3)31-9-16)5-21(22)33-24(37)18-10-32-23(36)6-19(18)25(27,28)29/h5-10,13-14,18H,11-12H2,1-4H3,(H,33,37)/t13-,14+,18?.
What are the key properties of N-[4-fluoro-5-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).