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

C29H32F4N6O2S — CID 164607923

IUPACN-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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(C3=CCN(Cc4nccs4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O2S/c1-17-14-39(15-18(2)37(17)3)25-12-23(30)20(19-4-7-38(8-5-19)16-27-34-6-9-42-27)10-24(25)36-28(41)21-13-35-26(40)11-22(21)29(31,32)33/h4,6,9-13,17-18,21H,5,7-8,14-16H2,1-3H3,(H,36,41)/t17-,18+,21?
InChIKeyLHXOOLJSQZBCIZ-HTZLVSCSSA-N
MW604.67 g/mol
LogP4.75
Rot. Bonds6

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

N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607923) has the molecular formula C29H32F4N6O2S and a molecular weight of 604.67 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607923
Molecular FormulaC29H32F4N6O2S
Molecular Weight604.67 g/mol
Exact Mass604.22
IUPAC NameN-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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(C3=CCN(Cc4nccs4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F4N6O2S/c1-17-14-39(15-18(2)37(17)3)25-12-23(30)20(19-4-7-38(8-5-19)16-27-34-6-9-42-27)10-24(25)36-28(41)21-13-35-26(40)11-22(21)29(31,32)33/h4,6,9-13,17-18,21H,5,7-8,14-16H2,1-3H3,(H,36,41)/t17-,18+,21?
InChIKeyLHXOOLJSQZBCIZ-HTZLVSCSSA-N
XLogP4.75
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.67
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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

2-(4-thiazol-2-ylpiperidin-1-yl)-N-(m-tolyl)acetamide
CID 16094675
US11319299, Example 532
CID 164608130
US11319299, Example 615
CID 164608182
US11319299, Example 619
CID 164608186
N-[2-amino-5-(4-fluorophenyl)phenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
CID 134535381
US11319299, Example 524
CID 137376801
US11319299, Example 523
CID 137377226
US11319299, Example 526
CID 137377292
US11319299, Example 525
CID 137377422
US11319299, Example 748
CID 138541647
US11319299, Example 528
CID 138541808
US11319299, Example 155
CID 164607918

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607923) is N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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(C3=CCN(Cc4nccs4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is LHXOOLJSQZBCIZ-HTZLVSCSSA-N. The full InChI is InChI=1S/C29H32F4N6O2S/c1-17-14-39(15-18(2)37(17)3)25-12-23(30)20(19-4-7-38(8-5-19)16-27-34-6-9-42-27)10-24(25)36-28(41)21-13-35-26(40)11-22(21)29(31,32)33/h4,6,9-13,17-18,21H,5,7-8,14-16H2,1-3H3,(H,36,41)/t17-,18+,21?.
What are the key properties of N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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 604.67 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-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 164607923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).