1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C28H24FN9O2 — CID 69295228

IUPAC1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C28H24FN9O2/c1-16(2)38-14-26(27(37-38)17-3-5-23-25(9-17)32-15-31-23)36-28(39)35-22-6-4-19(10-21(22)29)40-20-7-8-30-24(11-20)18-12-33-34-13-18/h3-16H,1-2H3,(H,31,32)(H,33,34)(H2,35,36,39)
InChIKeyIIYCZIIWJDOJOQ-UHFFFAOYSA-N
MW537.56 g/mol
LogP6.37
Rot. Bonds7

About 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295228) has the molecular formula C28H24FN9O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69295228
Molecular FormulaC28H24FN9O2
Molecular Weight537.56 g/mol
Exact Mass537.20
IUPAC Name1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C28H24FN9O2/c1-16(2)38-14-26(27(37-38)17-3-5-23-25(9-17)32-15-31-23)36-28(39)35-22-6-4-19(10-21(22)29)40-20-7-8-30-24(11-20)18-12-33-34-13-18/h3-16H,1-2H3,(H,31,32)(H,33,34)(H2,35,36,39)
InChIKeyIIYCZIIWJDOJOQ-UHFFFAOYSA-N
XLogP6.37
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69295228) is 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3nc[nH]c3c2)n1.
What is the InChIKey of 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is IIYCZIIWJDOJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN9O2/c1-16(2)38-14-26(27(37-38)17-3-5-23-25(9-17)32-15-31-23)36-28(39)35-22-6-4-19(10-21(22)29)40-20-7-8-30-24(11-20)18-12-33-34-13-18/h3-16H,1-2H3,(H,31,32)(H,33,34)(H2,35,36,39).
What are the key properties of 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 537.56 g/mol, XLogP of 6.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3H-benzimidazol-5-yl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).