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

C29H25FN8O2 — CID 25105765

IUPAC1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ccnn4C)c3)cc2F)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C29H25FN8O2/c1-18(2)38-17-26(28(36-38)20-6-4-5-19(13-20)16-31)35-29(39)34-24-8-7-21(14-23(24)30)40-22-9-11-32-25(15-22)27-10-12-33-37(27)3/h4-15,17-18H,1-3H3,(H2,34,35,39)
InChIKeyXDVJDZAWWJVFGN-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.37
Rot. Bonds7

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

1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 25105765) has the molecular formula C29H25FN8O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID25105765
Molecular FormulaC29H25FN8O2
Molecular Weight536.57 g/mol
Exact Mass536.21
IUPAC Name1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ccnn4C)c3)cc2F)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C29H25FN8O2/c1-18(2)38-17-26(28(36-38)20-6-4-5-19(13-20)16-31)35-29(39)34-24-8-7-21(14-23(24)30)40-22-9-11-32-25(15-22)27-10-12-33-37(27)3/h4-15,17-18H,1-3H3,(H2,34,35,39)
InChIKeyXDVJDZAWWJVFGN-UHFFFAOYSA-N
XLogP6.37
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea (CID 25105765) is 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4ccnn4C)c3)cc2F)c(-c2cccc(C#N)c2)n1.
What is the InChIKey of 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is XDVJDZAWWJVFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O2/c1-18(2)38-17-26(28(36-38)20-6-4-5-19(13-20)16-31)35-29(39)34-24-8-7-21(14-23(24)30)40-22-9-11-32-25(15-22)27-10-12-33-37(27)3/h4-15,17-18H,1-3H3,(H2,34,35,39).
What are the key properties of 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 536.57 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyanophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(2-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 25105765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).