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

C28H30F4N6O3 — CID 138542422

IUPACN-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(C3=CCCN(c4ncco4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C28H30F4N6O3/c1-16-13-38(14-17(2)36(16)3)24-11-22(29)19(18-5-4-7-37(15-18)27-33-6-8-41-27)9-23(24)35-26(40)20-12-34-25(39)10-21(20)28(30,31)32/h5-6,8-12,16-17H,4,7,13-15H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyYYRZTOMBPLXKSI-UHFFFAOYSA-N
MW574.58 g/mol
LogP4.60
Rot. Bonds5

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

N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542422) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138542422
Molecular FormulaC28H30F4N6O3
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC NameN-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(C3=CCCN(c4ncco4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C28H30F4N6O3/c1-16-13-38(14-17(2)36(16)3)24-11-22(29)19(18-5-4-7-37(15-18)27-33-6-8-41-27)9-23(24)35-26(40)20-12-34-25(39)10-21(20)28(30,31)32/h5-6,8-12,16-17H,4,7,13-15H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyYYRZTOMBPLXKSI-UHFFFAOYSA-N
XLogP4.60
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US11319299, Example 163
CID 164607924
US11319299, Example 643
CID 164608198
N-[2-amino-5-(4-fluorophenyl)phenyl]-2-piperazin-1-yl-1,3-oxazole-5-carboxamide
CID 134535514
Methyl 4-[[4-fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11581630
2,6-difluoro-N-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]benzamide
CID 24831434
3-fluoro-N-[4-[4-methyl-1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]pyridine-4-carboxamide
CID 24831435
4-[[4-Fluoro-3-(1,3-oxazol-2-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 69333349
2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxamide
CID 89686905
2-[[(1R,2R)-2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazole-5-carboxamide
CID 89686908
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[N-(1,3-oxazol-2-yl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 91317881
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-morpholin-4-ylpyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376823
N-[4-fluoro-5-[1-(5-methoxypyrimidin-2-yl)-2,5-dihydropyrrol-3-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376840

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542422) is N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(C3=CCCN(c4ncco4)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.
What is the InChIKey of N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is YYRZTOMBPLXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-16-13-38(14-17(2)36(16)3)24-11-22(29)19(18-5-4-7-37(15-18)27-33-6-8-41-27)9-23(24)35-26(40)20-12-34-25(39)10-21(20)28(30,31)32/h5-6,8-12,16-17H,4,7,13-15H2,1-3H3,(H,34,39)(H,35,40).
What are the key properties of N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).