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

C29H33F4N7O3S — CID 164608134

IUPACN-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-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(-c3csc(C(=O)N4CCN(C)CC4)n3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H33F4N7O3S/c1-16-13-40(14-17(2)38(16)4)24-11-21(30)18(23-15-44-27(36-23)28(43)39-7-5-37(3)6-8-39)9-22(24)35-26(42)19-12-34-25(41)10-20(19)29(31,32)33/h9-12,15-17,19H,5-8,13-14H2,1-4H3,(H,35,42)/t16-,17+,19?
InChIKeyLUTYMEYPSPXURZ-JJTKIYQPSA-N
MW635.69 g/mol
LogP3.52
Rot. Bonds5

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

N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608134) has the molecular formula C29H33F4N7O3S and a molecular weight of 635.69 g/mol. Its IUPAC name is N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-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-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608134
Molecular FormulaC29H33F4N7O3S
Molecular Weight635.69 g/mol
Exact Mass635.23
IUPAC NameN-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-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(-c3csc(C(=O)N4CCN(C)CC4)n3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H33F4N7O3S/c1-16-13-40(14-17(2)38(16)4)24-11-21(30)18(23-15-44-27(36-23)28(43)39-7-5-37(3)6-8-39)9-22(24)35-26(42)19-12-34-25(41)10-20(19)29(31,32)33/h9-12,15-17,19H,5-8,13-14H2,1-4H3,(H,35,42)/t16-,17+,19?
InChIKeyLUTYMEYPSPXURZ-JJTKIYQPSA-N
XLogP3.52
TPSA101.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-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

N-[4-fluoro-5-thiophen-2-yl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164608114
N-[5-[2-(diethylamino)pyrimidin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607993
N-[5-[1-(4-cyano-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164608197
N-[4-fluoro-5-(3-morpholin-4-ylphenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607875
(3-methyloxetan-3-yl) 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164608110
N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607973
N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164608225
N-[4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607884
N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607815
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607940
N-[5-[5-(cyclopropylcarbamoyl)-2-fluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 163199881
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 164607842

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-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-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608134) is N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-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-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-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-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-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(-c3csc(C(=O)N4CCN(C)CC4)n3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is LUTYMEYPSPXURZ-JJTKIYQPSA-N. The full InChI is InChI=1S/C29H33F4N7O3S/c1-16-13-40(14-17(2)38(16)4)24-11-21(30)18(23-15-44-27(36-23)28(43)39-7-5-37(3)6-8-39)9-22(24)35-26(42)19-12-34-25(41)10-20(19)29(31,32)33/h9-12,15-17,19H,5-8,13-14H2,1-4H3,(H,35,42)/t16-,17+,19?.
What are the key properties of N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-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 635.69 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[2-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-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 164608134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).