1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea

C25H24F2N6O2 — CID 118102585

IUPAC1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2cccc(F)c2)n1
InChIInChI=1S/C25H24F2N6O2/c1-25(2,3)21-14-23(33(32-21)16-6-4-5-15(26)11-16)31-24(34)30-20-8-7-17(12-19(20)27)35-18-9-10-29-22(28)13-18/h4-14H,1-3H3,(H2,28,29)(H2,30,31,34)
InChIKeyKWZBHFNADSMZHW-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.86
Rot. Bonds5

About 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea

1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (PubChem CID 118102585) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
PubChem CID118102585
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2cccc(F)c2)n1
InChIInChI=1S/C25H24F2N6O2/c1-25(2,3)21-14-23(33(32-21)16-6-4-5-15(26)11-16)31-24(34)30-20-8-7-17(12-19(20)27)35-18-9-10-29-22(28)13-18/h4-14H,1-3H3,(H2,28,29)(H2,30,31,34)
InChIKeyKWZBHFNADSMZHW-UHFFFAOYSA-N
XLogP5.86
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea (CID 118102585) is 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
The InChIKey is KWZBHFNADSMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-25(2,3)21-14-23(33(32-21)16-6-4-5-15(26)11-16)31-24(34)30-20-8-7-17(12-19(20)27)35-18-9-10-29-22(28)13-18/h4-14H,1-3H3,(H2,28,29)(H2,30,31,34).
What are the key properties of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea?
1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea has a molecular weight of 478.50 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 118102585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).