1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea

C21H16F2N6O2 — CID 53353305

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C21H16F2N6O2/c1-29-12-13(9-26-29)20-8-17(4-5-25-20)31-16-2-3-19(18(23)7-16)28-21(30)27-15-6-14(22)10-24-11-15/h2-12H,1H3,(H2,27,28,30)
InChIKeyQSGWEIPTQPDIHO-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.59
Rot. Bonds5

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea (PubChem CID 53353305) has the molecular formula C21H16F2N6O2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea
PubChem CID53353305
Molecular FormulaC21H16F2N6O2
Molecular Weight422.40 g/mol
Exact Mass422.13
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C21H16F2N6O2/c1-29-12-13(9-26-29)20-8-17(4-5-25-20)31-16-2-3-19(18(23)7-16)28-21(30)27-15-6-14(22)10-24-11-15/h2-12H,1H3,(H2,27,28,30)
InChIKeyQSGWEIPTQPDIHO-UHFFFAOYSA-N
XLogP4.59
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea (CID 53353305) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(F)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
The InChIKey is QSGWEIPTQPDIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N6O2/c1-29-12-13(9-26-29)20-8-17(4-5-25-20)31-16-2-3-19(18(23)7-16)28-21(30)27-15-6-14(22)10-24-11-15/h2-12H,1H3,(H2,27,28,30).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea has a molecular weight of 422.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-fluoro-3-pyridinyl)urea is sourced from PubChem (CID 53353305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).