1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C25H25F3N6O2 — CID 126592678

IUPAC1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCNC1=C(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)CCN=C1c1cnn(C)c1
InChIInChI=1S/C25H25F3N6O2/c1-15-4-5-18(12-20(15)25(26,27)28)33-24(35)32-17-6-8-19(9-7-17)36-21-10-11-30-22(23(21)29-2)16-13-31-34(3)14-16/h4-9,12-14,29H,10-11H2,1-3H3,(H2,32,33,35)
InChIKeyLYIAZKOIHSVTDC-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.09
Rot. Bonds6

About 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 126592678) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID126592678
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCNC1=C(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)CCN=C1c1cnn(C)c1
InChIInChI=1S/C25H25F3N6O2/c1-15-4-5-18(12-20(15)25(26,27)28)33-24(35)32-17-6-8-19(9-7-17)36-21-10-11-30-22(23(21)29-2)16-13-31-34(3)14-16/h4-9,12-14,29H,10-11H2,1-3H3,(H2,32,33,35)
InChIKeyLYIAZKOIHSVTDC-UHFFFAOYSA-N
XLogP5.09
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-isopropyl-phenyl)urea
CID 11604671
1-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,4-difluoro-phenyl)-urea
CID 11625339
1-(3,5-Bis-trifluoromethyl-phenyl)-3-[3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11656729
1-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2,4-difluoro-phenyl)urea
CID 11675550
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 11684204
1-[3-(4-Bromo-2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11719283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11750471

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 126592678) is 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is CNC1=C(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)CCN=C1c1cnn(C)c1.
What is the InChIKey of 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LYIAZKOIHSVTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-15-4-5-18(12-20(15)25(26,27)28)33-24(35)32-17-6-8-19(9-7-17)36-21-10-11-30-22(23(21)29-2)16-13-31-34(3)14-16/h4-9,12-14,29H,10-11H2,1-3H3,(H2,32,33,35).
What are the key properties of 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 498.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(methylamino)-6-(1-methylpyrazol-4-yl)-2,3-dihydropyridin-4-yl]oxy]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126592678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).