1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea

C31H27FN8O2 — CID 67252237

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C31H27FN8O2/c1-19(2)40-18-29(30(38-40)21-6-8-26-20(13-21)5-4-11-33-26)37-31(41)36-27-9-7-23(14-25(27)32)42-24-10-12-34-28(15-24)22-16-35-39(3)17-22/h4-19H,1-3H3,(H2,36,37,41)
InChIKeyUAVSUBOWOWUMQT-UHFFFAOYSA-N
MW562.61 g/mol
LogP7.05
Rot. Bonds7

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea (PubChem CID 67252237) has the molecular formula C31H27FN8O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea
PubChem CID67252237
Molecular FormulaC31H27FN8O2
Molecular Weight562.61 g/mol
Exact Mass562.22
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncccc3c2)n1
InChIInChI=1S/C31H27FN8O2/c1-19(2)40-18-29(30(38-40)21-6-8-26-20(13-21)5-4-11-33-26)37-31(41)36-27-9-7-23(14-25(27)32)42-24-10-12-34-28(15-24)22-16-35-39(3)17-22/h4-19H,1-3H3,(H2,36,37,41)
InChIKeyUAVSUBOWOWUMQT-UHFFFAOYSA-N
XLogP7.05
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea (CID 67252237) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncccc3c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
The InChIKey is UAVSUBOWOWUMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O2/c1-19(2)40-18-29(30(38-40)21-6-8-26-20(13-21)5-4-11-33-26)37-31(41)36-27-9-7-23(14-25(27)32)42-24-10-12-34-28(15-24)22-16-35-39(3)17-22/h4-19H,1-3H3,(H2,36,37,41).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea has a molecular weight of 562.61 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea is sourced from PubChem (CID 67252237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).