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

C25H23ClF2N6O2 — CID 16730954

IUPAC1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C25H23ClF2N6O2/c1-25(2,3)21-13-23(34(33-21)14-4-6-18(27)17(26)10-14)32-24(35)31-20-7-5-15(11-19(20)28)36-16-8-9-30-22(29)12-16/h4-13H,1-3H3,(H2,29,30)(H2,31,32,35)
InChIKeyDIQSMCLFCPQOBO-UHFFFAOYSA-N
MW512.95 g/mol
LogP6.51
Rot. Bonds5

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

1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea (PubChem CID 16730954) has the molecular formula C25H23ClF2N6O2 and a molecular weight of 512.95 g/mol. Its IUPAC name is 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea
PubChem CID16730954
Molecular FormulaC25H23ClF2N6O2
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC Name1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C25H23ClF2N6O2/c1-25(2,3)21-13-23(34(33-21)14-4-6-18(27)17(26)10-14)32-24(35)31-20-7-5-15(11-19(20)28)36-16-8-9-30-22(29)12-16/h4-13H,1-3H3,(H2,29,30)(H2,31,32,35)
InChIKeyDIQSMCLFCPQOBO-UHFFFAOYSA-N
XLogP6.51
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 56.51
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-chloro-4-fluorophenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea (CID 16730954) is 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-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-chloro-4-fluorophenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(N)c3)cc2F)n(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea?
The InChIKey is DIQSMCLFCPQOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c1-25(2,3)21-13-23(34(33-21)14-4-6-18(27)17(26)10-14)32-24(35)31-20-7-5-15(11-19(20)28)36-16-8-9-30-22(29)12-16/h4-13H,1-3H3,(H2,29,30)(H2,31,32,35).
What are the key properties of 1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea?
1-[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl]-3-[3-tert-butyl-1-(3-chloro-4-fluorophenyl)pyrazol-5-yl]urea has a molecular weight of 512.95 g/mol, XLogP of 6.51, 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-chloro-4-fluorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 16730954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).