1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea

C23H20FN7O — CID 58023218

IUPAC1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ccccc3F)cc(-c3cnc(NC)c(C#N)c3)cc2[nH]1
InChIInChI=1S/C23H20FN7O/c1-3-27-23(32)31-22-29-19-10-13(15-8-14(11-25)21(26-2)28-12-15)9-17(20(19)30-22)16-6-4-5-7-18(16)24/h4-10,12H,3H2,1-2H3,(H,26,28)(H3,27,29,30,31,32)
InChIKeyFIZOOSQSTNESMD-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.49
Rot. Bonds5

About 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 58023218) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID58023218
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-c3ccccc3F)cc(-c3cnc(NC)c(C#N)c3)cc2[nH]1
InChIInChI=1S/C23H20FN7O/c1-3-27-23(32)31-22-29-19-10-13(15-8-14(11-25)21(26-2)28-12-15)9-17(20(19)30-22)16-6-4-5-7-18(16)24/h4-10,12H,3H2,1-2H3,(H,26,28)(H3,27,29,30,31,32)
InChIKeyFIZOOSQSTNESMD-UHFFFAOYSA-N
XLogP4.49
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea (CID 58023218) is 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-c3ccccc3F)cc(-c3cnc(NC)c(C#N)c3)cc2[nH]1.
What is the InChIKey of 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is FIZOOSQSTNESMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-3-27-23(32)31-22-29-19-10-13(15-8-14(11-25)21(26-2)28-12-15)9-17(20(19)30-22)16-6-4-5-7-18(16)24/h4-10,12H,3H2,1-2H3,(H,26,28)(H3,27,29,30,31,32).
What are the key properties of 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 429.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-cyano-6-(methylamino)-3-pyridinyl]-4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 58023218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).