1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea

C23H18F4N6O2 — CID 66728753

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1ncc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)cc1F
InChIInChI=1S/C23H18F4N6O2/c1-13-20(7-15(11-29-13)23(25,26)27)32-22(34)31-19-4-3-16(8-18(19)24)35-17-5-6-28-21(9-17)14-10-30-33(2)12-14/h3-12H,1-2H3,(H2,31,32,34)
InChIKeyYOTMHTUBXRUBLF-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.78
Rot. Bonds5

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 66728753) has the molecular formula C23H18F4N6O2 and a molecular weight of 486.43 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID66728753
Molecular FormulaC23H18F4N6O2
Molecular Weight486.43 g/mol
Exact Mass486.14
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1ncc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)cc1F
InChIInChI=1S/C23H18F4N6O2/c1-13-20(7-15(11-29-13)23(25,26)27)32-22(34)31-19-4-3-16(8-18(19)24)35-17-5-6-28-21(9-17)14-10-30-33(2)12-14/h3-12H,1-2H3,(H2,31,32,34)
InChIKeyYOTMHTUBXRUBLF-UHFFFAOYSA-N
XLogP5.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea (CID 66728753) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1ncc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is YOTMHTUBXRUBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O2/c1-13-20(7-15(11-29-13)23(25,26)27)32-22(34)31-19-4-3-16(8-18(19)24)35-17-5-6-28-21(9-17)14-10-30-33(2)12-14/h3-12H,1-2H3,(H2,31,32,34).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 486.43 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 66728753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).