1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C19H11ClF4N6O2 — CID 118489477

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1F
InChIInChI=1S/C19H11ClF4N6O2/c20-13-3-1-9(5-12(13)19(22,23)24)28-18(31)29-15-4-2-10(6-14(15)21)32-17-11-7-27-30-16(11)25-8-26-17/h1-8H,(H2,28,29,31)(H,25,26,27,30)
InChIKeyNSYMATNYFQDESU-UHFFFAOYSA-N
MW466.78 g/mol
LogP5.60
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489477) has the molecular formula C19H11ClF4N6O2 and a molecular weight of 466.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489477
Molecular FormulaC19H11ClF4N6O2
Molecular Weight466.78 g/mol
Exact Mass466.06
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1F
InChIInChI=1S/C19H11ClF4N6O2/c20-13-3-1-9(5-12(13)19(22,23)24)28-18(31)29-15-4-2-10(6-14(15)21)32-17-11-7-27-30-16(11)25-8-26-17/h1-8H,(H2,28,29,31)(H,25,26,27,30)
InChIKeyNSYMATNYFQDESU-UHFFFAOYSA-N
XLogP5.60
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489477) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1F.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is NSYMATNYFQDESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N6O2/c20-13-3-1-9(5-12(13)19(22,23)24)28-18(31)29-15-4-2-10(6-14(15)21)32-17-11-7-27-30-16(11)25-8-26-17/h1-8H,(H2,28,29,31)(H,25,26,27,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 466.78 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).