1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea

C27H33F3N6O2 — CID 163278715

IUPAC1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea
SMILESC=CCCOc1cc(-c2cc(C(C)N(CC)C(=O)NC(CC=C)CCC(F)F)ncc2F)nn2ccnc12
InChIInChI=1S/C27H33F3N6O2/c1-5-8-14-38-24-16-23(34-36-13-12-31-26(24)36)20-15-22(32-17-21(20)28)18(4)35(7-3)27(37)33-19(9-6-2)10-11-25(29)30/h5-6,12-13,15-19,25H,1-2,7-11,14H2,3-4H3,(H,33,37)
InChIKeyOKOOTKCBOTTWNM-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.97
Rot. Bonds14

About 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea

1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea (PubChem CID 163278715) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea.

Molecular Properties

Compound Name1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea
PubChem CID163278715
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea
SMILESC=CCCOc1cc(-c2cc(C(C)N(CC)C(=O)NC(CC=C)CCC(F)F)ncc2F)nn2ccnc12
InChIInChI=1S/C27H33F3N6O2/c1-5-8-14-38-24-16-23(34-36-13-12-31-26(24)36)20-15-22(32-17-21(20)28)18(4)35(7-3)27(37)33-19(9-6-2)10-11-25(29)30/h5-6,12-13,15-19,25H,1-2,7-11,14H2,3-4H3,(H,33,37)
InChIKeyOKOOTKCBOTTWNM-UHFFFAOYSA-N
XLogP5.97
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea with MolForge

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Related Compounds

(1R)-1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-ethylethanamine
CID 163278222
1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine
CID 163278373
1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea
CID 163278741
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
ethyl N-[(1R)-1-[5-fluoro-4-[4-(2-trimethylsilylethoxy)imidazo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethyl]carbamate
CID 169324433
[(E)-6-[[ethyl(propan-2-yl)carbamoyl]amino]-9,9,9-trifluoronon-3-enyl] 1-methyl-N-prop-1-en-2-ylimidazole-2-carboximidate;prop-1-ene
CID 163278241
tert-butyl N-[(1R)-1-[4-(4-but-3-enoxy-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate
CID 163278934
1-[1-(4-bromo-5-methoxy-2-pyridinyl)ethyl]-1-ethyl-3-(1,1,1,5,5,5-hexafluoropentan-2-yl)urea
CID 174220605
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-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
6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-8-(3,3-difluoro-2-methylpropoxy)imidazo[1,2-b]pyridazine
CID 166827239

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea?
The IUPAC name of 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea (CID 163278715) is 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea.
What is the SMILES notation for 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea?
The canonical SMILES for 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea is C=CCCOc1cc(-c2cc(C(C)N(CC)C(=O)NC(CC=C)CCC(F)F)ncc2F)nn2ccnc12.
What is the InChIKey of 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea?
The InChIKey is OKOOTKCBOTTWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-5-8-14-38-24-16-23(34-36-13-12-31-26(24)36)20-15-22(32-17-21(20)28)18(4)35(7-3)27(37)33-19(9-6-2)10-11-25(29)30/h5-6,12-13,15-19,25H,1-2,7-11,14H2,3-4H3,(H,33,37).
What are the key properties of 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea?
1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea has a molecular weight of 530.60 g/mol, XLogP of 5.97, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea is sourced from PubChem (CID 163278715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).