1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea

C23H23F9N6O3 — CID 164536352

IUPAC1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)C(c1cc(-c2cc(OC)c3nccn3n2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C23H23F9N6O3/c1-4-37(20(39)35-17(22(27,28)29)5-6-21(24,25)26)18(23(30,31)32)14-9-12(16(41-3)11-34-14)13-10-15(40-2)19-33-7-8-38(19)36-13/h7-11,17-18H,4-6H2,1-3H3,(H,35,39)/t17-,18?/m0/s1
InChIKeyOIDIFRVDOSYDEZ-ZENAZSQFSA-N
MW602.46 g/mol
LogP5.72
Rot. Bonds9

About 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea (PubChem CID 164536352) has the molecular formula C23H23F9N6O3 and a molecular weight of 602.46 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea
PubChem CID164536352
Molecular FormulaC23H23F9N6O3
Molecular Weight602.46 g/mol
Exact Mass602.17
IUPAC Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)C(c1cc(-c2cc(OC)c3nccn3n2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C23H23F9N6O3/c1-4-37(20(39)35-17(22(27,28)29)5-6-21(24,25)26)18(23(30,31)32)14-9-12(16(41-3)11-34-14)13-10-15(40-2)19-33-7-8-38(19)36-13/h7-11,17-18H,4-6H2,1-3H3,(H,35,39)/t17-,18?/m0/s1
InChIKeyOIDIFRVDOSYDEZ-ZENAZSQFSA-N
XLogP5.72
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea?
The IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea (CID 164536352) is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)C(c1cc(-c2cc(OC)c3nccn3n2)c(OC)cn1)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea?
The InChIKey is OIDIFRVDOSYDEZ-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H23F9N6O3/c1-4-37(20(39)35-17(22(27,28)29)5-6-21(24,25)26)18(23(30,31)32)14-9-12(16(41-3)11-34-14)13-10-15(40-2)19-33-7-8-38(19)36-13/h7-11,17-18H,4-6H2,1-3H3,(H,35,39)/t17-,18?/m0/s1.
What are the key properties of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea?
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 602.46 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-b]pyridazin-6-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 164536352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).