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

C29H26FN9O2 — CID 69297634

IUPAC1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C29H26FN9O2/c1-29(2,3)39-15-26(27(38-39)17-4-6-23-25(10-17)33-16-32-23)37-28(40)36-22-7-5-19(11-21(22)30)41-20-8-9-31-24(12-20)18-13-34-35-14-18/h4-16H,1-3H3,(H,32,33)(H,34,35)(H2,36,37,40)
InChIKeyIZIQMBPHGRGWTP-UHFFFAOYSA-N
MW551.59 g/mol
LogP6.54
Rot. Bonds6

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

1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69297634) has the molecular formula C29H26FN9O2 and a molecular weight of 551.59 g/mol. Its IUPAC name is 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-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-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69297634
Molecular FormulaC29H26FN9O2
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C29H26FN9O2/c1-29(2,3)39-15-26(27(38-39)17-4-6-23-25(10-17)33-16-32-23)37-28(40)36-22-7-5-19(11-21(22)30)41-20-8-9-31-24(12-20)18-13-34-35-14-18/h4-16H,1-3H3,(H,32,33)(H,34,35)(H2,36,37,40)
InChIKeyIZIQMBPHGRGWTP-UHFFFAOYSA-N
XLogP6.54
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-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-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69297634) is 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-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-tert-butylpyrazol-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-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)(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-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is IZIQMBPHGRGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O2/c1-29(2,3)39-15-26(27(38-39)17-4-6-23-25(10-17)33-16-32-23)37-28(40)36-22-7-5-19(11-21(22)30)41-20-8-9-31-24(12-20)18-13-34-35-14-18/h4-16H,1-3H3,(H,32,33)(H,34,35)(H2,36,37,40).
What are the key properties of 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?
1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 551.59 g/mol, XLogP of 6.54, 6 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-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69297634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).