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

C24H22F4N6O2S — CID 164608088

IUPACN-[5-(5-cyano-1,3-thiazol-2-yl)-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(-c3ncc(C#N)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C24H22F4N6O2S/c1-12-10-34(11-13(2)33(12)3)20-6-18(25)15(23-31-8-14(7-29)37-23)4-19(20)32-22(36)16-9-30-21(35)5-17(16)24(26,27)28/h4-6,8-9,12-13,16H,10-11H2,1-3H3,(H,32,36)/t12-,13+,16?
InChIKeyKXHKZAZBOOCEPL-OCZCAGDBSA-N
MW534.54 g/mol
LogP4.00
Rot. Bonds4

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

N-[5-(5-cyano-1,3-thiazol-2-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608088) has the molecular formula C24H22F4N6O2S and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[5-(5-cyano-1,3-thiazol-2-yl)-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-(5-cyano-1,3-thiazol-2-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164608088
Molecular FormulaC24H22F4N6O2S
Molecular Weight534.54 g/mol
Exact Mass534.15
IUPAC NameN-[5-(5-cyano-1,3-thiazol-2-yl)-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(-c3ncc(C#N)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C24H22F4N6O2S/c1-12-10-34(11-13(2)33(12)3)20-6-18(25)15(23-31-8-14(7-29)37-23)4-19(20)32-22(36)16-9-30-21(35)5-17(16)24(26,27)28/h4-6,8-9,12-13,16H,10-11H2,1-3H3,(H,32,36)/t12-,13+,16?
InChIKeyKXHKZAZBOOCEPL-OCZCAGDBSA-N
XLogP4.00
TPSA101.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(5-cyano-1,3-thiazol-2-yl)-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

US11319299, Example 532
CID 164608130
US11319299, Example 615
CID 164608182
US11319299, Example 748
CID 138541647
US11319299, Example 162
CID 164607923
US11319299, Example 446
CID 164608087
US11319299, Example 482
CID 164608104
US11319299, Example 483
CID 164608105
US11319299, Example 484
CID 164608106
US11319299, Example 485
CID 164608107
US11319299, Example 487
CID 164608109
US11319299, Example 496
CID 164608117
US11319299, Example 497
CID 164608118

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-cyano-1,3-thiazol-2-yl)-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-(5-cyano-1,3-thiazol-2-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608088) is N-[5-(5-cyano-1,3-thiazol-2-yl)-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-(5-cyano-1,3-thiazol-2-yl)-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-(5-cyano-1,3-thiazol-2-yl)-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(-c3ncc(C#N)s3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(5-cyano-1,3-thiazol-2-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is KXHKZAZBOOCEPL-OCZCAGDBSA-N. The full InChI is InChI=1S/C24H22F4N6O2S/c1-12-10-34(11-13(2)33(12)3)20-6-18(25)15(23-31-8-14(7-29)37-23)4-19(20)32-22(36)16-9-30-21(35)5-17(16)24(26,27)28/h4-6,8-9,12-13,16H,10-11H2,1-3H3,(H,32,36)/t12-,13+,16?.
What are the key properties of N-[5-(5-cyano-1,3-thiazol-2-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-(5-cyano-1,3-thiazol-2-yl)-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 534.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-cyano-1,3-thiazol-2-yl)-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 164608088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).