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

C31H27FN8O2 — CID 67252317

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea
SMILESCC(C)c1cn(-c2ccc3ncccc3c2)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)n1
InChIInChI=1S/C31H27FN8O2/c1-19(2)29-18-40(22-6-8-26-20(13-22)5-4-11-33-26)30(36-29)38-31(41)37-27-9-7-23(14-25(27)32)42-24-10-12-34-28(15-24)21-16-35-39(3)17-21/h4-19H,1-3H3,(H2,36,37,38,41)
InChIKeyKYRZBWIFBCJFLW-UHFFFAOYSA-N
MW562.61 g/mol
LogP6.91
Rot. Bonds7

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

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea (PubChem CID 67252317) 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-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea
PubChem CID67252317
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-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea
SMILESCC(C)c1cn(-c2ccc3ncccc3c2)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)n1
InChIInChI=1S/C31H27FN8O2/c1-19(2)29-18-40(22-6-8-26-20(13-22)5-4-11-33-26)30(36-29)38-31(41)37-27-9-7-23(14-25(27)32)42-24-10-12-34-28(15-24)21-16-35-39(3)17-21/h4-19H,1-3H3,(H2,36,37,38,41)
InChIKeyKYRZBWIFBCJFLW-UHFFFAOYSA-N
XLogP6.91
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 ≤ 56.91
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-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea (CID 67252317) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea is CC(C)c1cn(-c2ccc3ncccc3c2)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea?
The InChIKey is KYRZBWIFBCJFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O2/c1-19(2)29-18-40(22-6-8-26-20(13-22)5-4-11-33-26)30(36-29)38-31(41)37-27-9-7-23(14-25(27)32)42-24-10-12-34-28(15-24)21-16-35-39(3)17-21/h4-19H,1-3H3,(H2,36,37,38,41).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea has a molecular weight of 562.61 g/mol, XLogP of 6.91, 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-(4-propan-2-yl-1-quinolin-6-ylimidazol-2-yl)urea is sourced from PubChem (CID 67252317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).