1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C29H26FN7O2 — CID 69296978

IUPAC1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C29H26FN7O2/c1-29(2,3)37-14-25(26(36-37)17-8-10-23-24(12-17)33-15-32-23)35-28(39)34-22-9-7-16(11-21(22)30)18-5-4-6-19-20(18)13-31-27(19)38/h4-12,14-15H,13H2,1-3H3,(H,31,38)(H,32,33)(H2,34,35,39)
InChIKeyMQFIHUKNNQROHD-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.87
Rot. Bonds4

About 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69296978) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID69296978
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESCC(C)(C)n1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)c(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C29H26FN7O2/c1-29(2,3)37-14-25(26(36-37)17-8-10-23-24(12-17)33-15-32-23)35-28(39)34-22-9-7-16(11-21(22)30)18-5-4-6-19-20(18)13-31-27(19)38/h4-12,14-15H,13H2,1-3H3,(H,31,38)(H,32,33)(H2,34,35,39)
InChIKeyMQFIHUKNNQROHD-UHFFFAOYSA-N
XLogP5.87
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69296978) is 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CC(C)(C)n1cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)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-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is MQFIHUKNNQROHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-29(2,3)37-14-25(26(36-37)17-8-10-23-24(12-17)33-15-32-23)35-28(39)34-22-9-7-16(11-21(22)30)18-5-4-6-19-20(18)13-31-27(19)38/h4-12,14-15H,13H2,1-3H3,(H,31,38)(H,32,33)(H2,34,35,39).
What are the key properties of 1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-[3-(3H-benzimidazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 523.57 g/mol, XLogP of 5.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 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-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69296978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).