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

C27H29F5N6O2 — CID 164607949

IUPACN-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C)c(F)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H29F5N6O2/c1-14-12-38(13-15(2)37(14)5)23-9-20(28)17(16-6-21(29)25(34-10-16)36(3)4)7-22(23)35-26(40)18-11-33-24(39)8-19(18)27(30,31)32/h6-11,14-15,18H,12-13H2,1-5H3,(H,35,40)/t14-,15+,18?
InChIKeyIRXVWGMJDGPDEM-MVVMVCHASA-N
MW564.56 g/mol
LogP4.28
Rot. Bonds5

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

N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607949) has the molecular formula C27H29F5N6O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607949
Molecular FormulaC27H29F5N6O2
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC NameN-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C)c(F)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H29F5N6O2/c1-14-12-38(13-15(2)37(14)5)23-9-20(28)17(16-6-21(29)25(34-10-16)36(3)4)7-22(23)35-26(40)18-11-33-24(39)8-19(18)27(30,31)32/h6-11,14-15,18H,12-13H2,1-5H3,(H,35,40)/t14-,15+,18?
InChIKeyIRXVWGMJDGPDEM-MVVMVCHASA-N
XLogP4.28
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-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

N-(5-(3-Fluoro-4-((2-((4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)amino)phenyl)pyridin-2-yl)cyclopropanecarboxamide
CID 73438493
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
(2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11661683
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
4-(3-Methyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 10268755
(R)-2-methyl-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide
CID 10296445
N-(4-(Trifluoromethyl)phenyl)-1-(3-(trifluoromethyl)-pyridin-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11338988
N-(4-tert-Butylphenyl)-1-(3-(trifluoromethyl)pyridin-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11407011
4-(3-Methyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-trifluoromethyl-phenyl)-amide
CID 11428484
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607949) is N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-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-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C)c(F)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is IRXVWGMJDGPDEM-MVVMVCHASA-N. The full InChI is InChI=1S/C27H29F5N6O2/c1-14-12-38(13-15(2)37(14)5)23-9-20(28)17(16-6-21(29)25(34-10-16)36(3)4)7-22(23)35-26(40)18-11-33-24(39)8-19(18)27(30,31)32/h6-11,14-15,18H,12-13H2,1-5H3,(H,35,40)/t14-,15+,18?.
What are the key properties of N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 564.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).