N-[5-(4-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 164608087

IUPACN-[5-(4-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(-c3nc(C#N)cs3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C24H22F4N6O2S/c1-12-9-34(10-13(2)33(12)3)20-6-18(25)15(23-31-14(7-29)11-37-23)4-19(20)32-22(36)16-8-30-21(35)5-17(16)24(26,27)28/h4-6,8,11-13,16H,9-10H2,1-3H3,(H,32,36)/t12-,13+,16?
InChIKeyQXGQENVBXSZQCG-OCZCAGDBSA-N
MW534.54 g/mol
LogP4.00
Rot. Bonds4

About N-[5-(4-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-(4-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 164608087) has the molecular formula C24H22F4N6O2S and a molecular weight of 534.54 g/mol. Its IUPAC name is N-[5-(4-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-(4-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 CID164608087
Molecular FormulaC24H22F4N6O2S
Molecular Weight534.54 g/mol
Exact Mass534.15
IUPAC NameN-[5-(4-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(-c3nc(C#N)cs3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C24H22F4N6O2S/c1-12-9-34(10-13(2)33(12)3)20-6-18(25)15(23-31-14(7-29)11-37-23)4-19(20)32-22(36)16-8-30-21(35)5-17(16)24(26,27)28/h4-6,8,11-13,16H,9-10H2,1-3H3,(H,32,36)/t12-,13+,16?
InChIKeyQXGQENVBXSZQCG-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-(4-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

2-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]amino}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 16313215
US11319299, Example 532
CID 164608130
US11319299, Example 616
CID 164608183
US11319299, Example 524
CID 137376801
US11319299, Example 527
CID 137376940
US11319299, Example 523
CID 137377226
US11319299, Example 526
CID 137377292
US11319299, Example 525
CID 137377422
US11319299, Example 741
CID 137377529
US11319299, Example 749
CID 138541744
US11319299, Example 528
CID 138541808
US11319299, Example 162
CID 164607923

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-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-(4-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 164608087) is N-[5-(4-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-(4-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-(4-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(-c3nc(C#N)cs3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(4-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 QXGQENVBXSZQCG-OCZCAGDBSA-N. The full InChI is InChI=1S/C24H22F4N6O2S/c1-12-9-34(10-13(2)33(12)3)20-6-18(25)15(23-31-14(7-29)11-37-23)4-19(20)32-22(36)16-8-30-21(35)5-17(16)24(26,27)28/h4-6,8,11-13,16H,9-10H2,1-3H3,(H,32,36)/t12-,13+,16?.
What are the key properties of N-[5-(4-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-(4-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-(4-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 164608087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).