1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea

C16H20BrF6N3O2 — CID 174220605

IUPAC1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea
SMILESCCN(C(=O)NC(CCC(F)(F)F)C(F)(F)F)C(C)c1cc(Br)c(OC)cn1
InChIInChI=1S/C16H20BrF6N3O2/c1-4-26(9(2)11-7-10(17)12(28-3)8-24-11)14(27)25-13(16(21,22)23)5-6-15(18,19)20/h7-9,13H,4-6H2,1-3H3,(H,25,27)
InChIKeyCKOJDODPRWEGHG-UHFFFAOYSA-N
MW480.25 g/mol
LogP5.22
Rot. Bonds7

About 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea

1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea (PubChem CID 174220605) has the molecular formula C16H20BrF6N3O2 and a molecular weight of 480.25 g/mol. Its IUPAC name is 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea
PubChem CID174220605
Molecular FormulaC16H20BrF6N3O2
Molecular Weight480.25 g/mol
Exact Mass479.06
IUPAC Name1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea
SMILESCCN(C(=O)NC(CCC(F)(F)F)C(F)(F)F)C(C)c1cc(Br)c(OC)cn1
InChIInChI=1S/C16H20BrF6N3O2/c1-4-26(9(2)11-7-10(17)12(28-3)8-24-11)14(27)25-13(16(21,22)23)5-6-15(18,19)20/h7-9,13H,4-6H2,1-3H3,(H,25,27)
InChIKeyCKOJDODPRWEGHG-UHFFFAOYSA-N
XLogP5.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.25
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(5-bromo-1-methyl-6-oxo-3-pyridinyl)ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 164536601
1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[1-[4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 174220063
1-[1-[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-6-yl)-2-pyridinyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 164536430
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea
CID 164536318
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)-2-pyridinyl]ethyl]urea
CID 167117094
1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea
CID 174220373
1-ethyl-1-[1-[4-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220682
1-[(1R)-1-[3-(3-aminoimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
CID 164536441
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea
CID 164536470
1-ethyl-1-[1-[4-methoxy-3-(8-methylimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220535
1-[(1R)-1-(3-bromophenyl)ethyl]-1-ethyl-3-[(3R)-6,6,6-trifluorohexan-3-yl]urea
CID 164536634
1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea
CID 174220523

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea?
The IUPAC name of 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea (CID 174220605) is 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea.
What is the SMILES notation for 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea?
The canonical SMILES for 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea is CCN(C(=O)NC(CCC(F)(F)F)C(F)(F)F)C(C)c1cc(Br)c(OC)cn1.
What is the InChIKey of 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea?
The InChIKey is CKOJDODPRWEGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF6N3O2/c1-4-26(9(2)11-7-10(17)12(28-3)8-24-11)14(27)25-13(16(21,22)23)5-6-15(18,19)20/h7-9,13H,4-6H2,1-3H3,(H,25,27).
What are the key properties of 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea?
1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea has a molecular weight of 480.25 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea is sourced from PubChem (CID 174220605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).