1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C27H23F5N6O — CID 150440358

IUPAC1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnc2ccc([C@@H]3C(c4cc(F)ccc4F)CN4CCCC34)nn12
InChIInChI=1S/C27H23F5N6O/c28-16-6-7-20(29)18(12-16)19-14-37-10-2-5-22(37)25(19)21-8-9-23-33-13-24(38(23)36-21)35-26(39)34-17-4-1-3-15(11-17)27(30,31)32/h1,3-4,6-9,11-13,19,22,25H,2,5,10,14H2,(H2,34,35,39)/t19?,22?,25-/m0/s1
InChIKeyHLQJMVHTAAHYBE-KRFYGZOHSA-N
MW542.51 g/mol
LogP6.02
Rot. Bonds4

About 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 150440358) has the molecular formula C27H23F5N6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID150440358
Molecular FormulaC27H23F5N6O
Molecular Weight542.51 g/mol
Exact Mass542.19
IUPAC Name1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnc2ccc([C@@H]3C(c4cc(F)ccc4F)CN4CCCC34)nn12
InChIInChI=1S/C27H23F5N6O/c28-16-6-7-20(29)18(12-16)19-14-37-10-2-5-22(37)25(19)21-8-9-23-33-13-24(38(23)36-21)35-26(39)34-17-4-1-3-15(11-17)27(30,31)32/h1,3-4,6-9,11-13,19,22,25H,2,5,10,14H2,(H2,34,35,39)/t19?,22?,25-/m0/s1
InChIKeyHLQJMVHTAAHYBE-KRFYGZOHSA-N
XLogP6.02
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58334481
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-phenylurea
CID 45273998
N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]piperidine-1-carboxamide
CID 58334520
(3R)-N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 67307161
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 144687450
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 150440358) is 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnc2ccc([C@@H]3C(c4cc(F)ccc4F)CN4CCCC34)nn12.
What is the InChIKey of 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HLQJMVHTAAHYBE-KRFYGZOHSA-N. The full InChI is InChI=1S/C27H23F5N6O/c28-16-6-7-20(29)18(12-16)19-14-37-10-2-5-22(37)25(19)21-8-9-23-33-13-24(38(23)36-21)35-26(39)34-17-4-1-3-15(11-17)27(30,31)32/h1,3-4,6-9,11-13,19,22,25H,2,5,10,14H2,(H2,34,35,39)/t19?,22?,25-/m0/s1.
What are the key properties of 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.51 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1R)-2-(2,5-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 150440358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).