1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea

C23H20F2N6O2 — CID 11590487

IUPAC1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(C4(O)CC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C23H20F2N6O2/c1-2-26-22(32)31-21-29-17-10-12(13-9-16(25)20(28-11-13)23(33)5-6-23)8-14(19(17)30-21)18-15(24)4-3-7-27-18/h3-4,7-11,33H,2,5-6H2,1H3,(H3,26,29,30,31,32)
InChIKeyRRCDESOELZVZSJ-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.09
Rot. Bonds5

About 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea (PubChem CID 11590487) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea
PubChem CID11590487
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(C4(O)CC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C23H20F2N6O2/c1-2-26-22(32)31-21-29-17-10-12(13-9-16(25)20(28-11-13)23(33)5-6-23)8-14(19(17)30-21)18-15(24)4-3-7-27-18/h3-4,7-11,33H,2,5-6H2,1H3,(H3,26,29,30,31,32)
InChIKeyRRCDESOELZVZSJ-UHFFFAOYSA-N
XLogP4.09
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea (CID 11590487) is 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(C4(O)CC4)c(F)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea?
The InChIKey is RRCDESOELZVZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-2-26-22(32)31-21-29-17-10-12(13-9-16(25)20(28-11-13)23(33)5-6-23)8-14(19(17)30-21)18-15(24)4-3-7-27-18/h3-4,7-11,33H,2,5-6H2,1H3,(H3,26,29,30,31,32).
What are the key properties of 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea has a molecular weight of 450.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[5-fluoro-6-(1-hydroxycyclopropyl)-3-pyridinyl]-4-(3-fluoro-2-pyridinyl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11590487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).