1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea

C18H16FN7O — CID 11164422

IUPAC1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C18H16FN7O/c1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26/h3-10H,2H2,1H3,(H3,21,23,24,25,27)
InChIKeyBIXFNTORBPCGRA-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.09
Rot. Bonds4

About 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea

1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea (PubChem CID 11164422) has the molecular formula C18H16FN7O and a molecular weight of 365.37 g/mol. Its IUPAC name is 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
PubChem CID11164422
Molecular FormulaC18H16FN7O
Molecular Weight365.37 g/mol
Exact Mass365.14
IUPAC Name1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C18H16FN7O/c1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26/h3-10H,2H2,1H3,(H3,21,23,24,25,27)
InChIKeyBIXFNTORBPCGRA-UHFFFAOYSA-N
XLogP3.09
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea?
The IUPAC name of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea (CID 11164422) is 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea.
What is the SMILES notation for 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea?
The canonical SMILES for 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea is CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea?
The InChIKey is BIXFNTORBPCGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O/c1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26/h3-10H,2H2,1H3,(H3,21,23,24,25,27).
What are the key properties of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea?
1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea has a molecular weight of 365.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea is sourced from PubChem (CID 11164422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).