1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea

C22H15F3N6O2 — CID 10049516

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea
SMILESCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccnc(C#N)c4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C22H15F3N6O2/c1-31-20-5-2-14(8-13(20)12-28-31)29-21(32)30-19-4-3-16(10-18(19)22(23,24)25)33-17-6-7-27-15(9-17)11-26/h2-10,12H,1H3,(H2,29,30,32)
InChIKeyRBZZHAJGQDKAST-UHFFFAOYSA-N
MW452.40 g/mol
LogP5.30
Rot. Bonds4

About 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea

1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea (PubChem CID 10049516) has the molecular formula C22H15F3N6O2 and a molecular weight of 452.40 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea
PubChem CID10049516
Molecular FormulaC22H15F3N6O2
Molecular Weight452.40 g/mol
Exact Mass452.12
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea
SMILESCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccnc(C#N)c4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C22H15F3N6O2/c1-31-20-5-2-14(8-13(20)12-28-31)29-21(32)30-19-4-3-16(10-18(19)22(23,24)25)33-17-6-7-27-15(9-17)11-26/h2-10,12H,1H3,(H2,29,30,32)
InChIKeyRBZZHAJGQDKAST-UHFFFAOYSA-N
XLogP5.30
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-methylindazol-5-yl)-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 90879086
1-[3-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]phenyl]-3-(1-methylindazol-5-yl)urea
CID 123235839
1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(4-methylphenyl)urea
CID 58659449
1-[4-[(2-acetyl-4-pyridinyl)oxy]phenyl]-3-(1-methylindazol-5-yl)urea;N-methyl-4-[4-[(2-methyl-1H-indol-5-yl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 158679245
N-[3-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(1-methylindazol-5-yl)formamide
CID 87236296
1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 10092959
N-methyl-4-[[4-[(1-methylindazol-5-yl)carbamoylamino]phenoxy]methyl]pyridine-2-carboxamide
CID 59987441
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea
CID 66550823
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
CID 10435180
1-(1,3-benzothiazol-5-yl)-3-[4-[(2-cyano-4-pyridinyl)oxy]-2-nitrosophenyl]urea
CID 89173105
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N,N-diethylpyridine-2-carboxamide
CID 123438277
5-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxylic acid
CID 71295721

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea (CID 10049516) is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea.
What is the SMILES notation for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea is Cn1ncc2cc(NC(=O)Nc3ccc(Oc4ccnc(C#N)c4)cc3C(F)(F)F)ccc21.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea?
The InChIKey is RBZZHAJGQDKAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O2/c1-31-20-5-2-14(8-13(20)12-28-31)29-21(32)30-19-4-3-16(10-18(19)22(23,24)25)33-17-6-7-27-15(9-17)11-26/h2-10,12H,1H3,(H2,29,30,32).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea has a molecular weight of 452.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(1-methylindazol-5-yl)urea is sourced from PubChem (CID 10049516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).