1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea

C26H25FN8O2 — CID 118721909

IUPAC1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cc(C)cn3)c(F)c(-c3cc(C)n(Cc4ccccn4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C26H25FN8O2/c1-4-28-26(37)33-25-31-20-11-19(22(27)24(23(20)32-25)35-13-15(2)12-30-35)17-9-16(3)34(21(36)10-17)14-18-7-5-6-8-29-18/h5-13H,4,14H2,1-3H3,(H3,28,31,32,33,37)
InChIKeyHGGWTFWXJKXUON-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.92
Rot. Bonds6

About 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 118721909) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea
PubChem CID118721909
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cc(C)cn3)c(F)c(-c3cc(C)n(Cc4ccccn4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C26H25FN8O2/c1-4-28-26(37)33-25-31-20-11-19(22(27)24(23(20)32-25)35-13-15(2)12-30-35)17-9-16(3)34(21(36)10-17)14-18-7-5-6-8-29-18/h5-13H,4,14H2,1-3H3,(H3,28,31,32,33,37)
InChIKeyHGGWTFWXJKXUON-UHFFFAOYSA-N
XLogP3.92
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea (CID 118721909) is 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cc(C)cn3)c(F)c(-c3cc(C)n(Cc4ccccn4)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea?
The InChIKey is HGGWTFWXJKXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-4-28-26(37)33-25-31-20-11-19(22(27)24(23(20)32-25)35-13-15(2)12-30-35)17-9-16(3)34(21(36)10-17)14-18-7-5-6-8-29-18/h5-13H,4,14H2,1-3H3,(H3,28,31,32,33,37).
What are the key properties of 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 500.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-fluoro-6-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-4-(4-methylpyrazol-1-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 118721909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).