1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

C20H20FN7O2 — CID 71488170

IUPAC1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc(OCC)nc3)cc2[nH]1
InChIInChI=1S/C20H20FN7O2/c1-3-22-20(29)27-19-25-14-10-13(12-6-7-15(23-11-12)30-4-2)16(21)18(17(14)26-19)28-9-5-8-24-28/h5-11H,3-4H2,1-2H3,(H3,22,25,26,27,29)
InChIKeyATSXXVOSNAKXKM-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.49
Rot. Bonds6

About 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 71488170) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID71488170
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc(OCC)nc3)cc2[nH]1
InChIInChI=1S/C20H20FN7O2/c1-3-22-20(29)27-19-25-14-10-13(12-6-7-15(23-11-12)30-4-2)16(21)18(17(14)26-19)28-9-5-8-24-28/h5-11H,3-4H2,1-2H3,(H3,22,25,26,27,29)
InChIKeyATSXXVOSNAKXKM-UHFFFAOYSA-N
XLogP3.49
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzo[d]imidazole
CID 44563153
2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazole
CID 44563154
6-[1-[2-(3-methoxyphenyl)ethyl]triazol-4-yl]-1H-benzimidazole
CID 53378966
N-[4-fluoro-3-[6-(6-methoxy-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76314291
1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642702
1-[(3R,4S)-3-fluoro-4-[[5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 170642729
N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034172
4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1H-pyrazolo[4,3-c]pyridine
CID 56942989
3-(1-methylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66825559
3-[3-[(2,2-difluorocyclopropyl)methyl]benzimidazol-5-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66828859
3-(3H-benzimidazol-5-yl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66828907

Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 71488170) is 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc(OCC)nc3)cc2[nH]1.
What is the InChIKey of 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is ATSXXVOSNAKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-3-22-20(29)27-19-25-14-10-13(12-6-7-15(23-11-12)30-4-2)16(21)18(17(14)26-19)28-9-5-8-24-28/h5-11H,3-4H2,1-2H3,(H3,22,25,26,27,29).
What are the key properties of 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 409.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71488170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).