1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea

C17H12F4N8O2 — CID 118489448

IUPAC1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C17H12F4N8O2/c1-29-13(5-12(28-29)17(19,20)21)26-16(30)25-8-2-3-11(10(18)4-8)31-15-9-6-24-27-14(9)22-7-23-15/h2-7H,1H3,(H2,25,26,30)(H,22,23,24,27)
InChIKeyCOWSMIMAJBATIH-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.68
Rot. Bonds4

About 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea

1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 118489448) has the molecular formula C17H12F4N8O2 and a molecular weight of 436.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID118489448
Molecular FormulaC17H12F4N8O2
Molecular Weight436.33 g/mol
Exact Mass436.10
IUPAC Name1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C17H12F4N8O2/c1-29-13(5-12(28-29)17(19,20)21)26-16(30)25-8-2-3-11(10(18)4-8)31-15-9-6-24-27-14(9)22-7-23-15/h2-7H,1H3,(H2,25,26,30)(H,22,23,24,27)
InChIKeyCOWSMIMAJBATIH-UHFFFAOYSA-N
XLogP3.68
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Acrizanib
CID 59394698
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
Sklb-677
CID 92135951
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl]urea
CID 162651193
N-(4-Phenoxyphenyl)-4-(4-pyrazolo[3,4-d]pyrimidinyl)-1-piperazinecarboxamide
CID 11373369
1-tert-butyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 42633305
1-ethyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49781881
1-((tetrahydrofuran-3-yl)methyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782108
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394395
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394679
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-(5-propan-2-yl-1H-pyrazol-3-yl)indole-1-carboxamide
CID 59394764
1-(3-methoxyphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575210

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 118489448) is 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is Cn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is COWSMIMAJBATIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N8O2/c1-29-13(5-12(28-29)17(19,20)21)26-16(30)25-8-2-3-11(10(18)4-8)31-15-9-6-24-27-14(9)22-7-23-15/h2-7H,1H3,(H2,25,26,30)(H,22,23,24,27).
What are the key properties of 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 436.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 118489448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).