(2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide

C25H27F4N7O2 — CID 144738752

IUPAC(2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCN/C(C)=C(\C(=O)NCC(F)(F)F)C(=O)NC1C[C@H](c2cccc(F)c2)N(c2ccc3ncc(C)n3n2)C1
InChIInChI=1S/C25H27F4N7O2/c1-14-11-31-20-7-8-21(34-36(14)20)35-12-18(10-19(35)16-5-4-6-17(26)9-16)33-24(38)22(15(2)30-3)23(37)32-13-25(27,28)29/h4-9,11,18-19,30H,10,12-13H2,1-3H3,(H,32,37)(H,33,38)/b22-15+/t18?,19-/m1/s1
InChIKeySZYJATYCTBZEDI-SCKLZBMNSA-N
MW533.53 g/mol
LogP2.78
Rot. Bonds7

About (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide

(2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide (PubChem CID 144738752) has the molecular formula C25H27F4N7O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide.

Molecular Properties

Compound Name(2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide
PubChem CID144738752
Molecular FormulaC25H27F4N7O2
Molecular Weight533.53 g/mol
Exact Mass533.22
IUPAC Name(2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCN/C(C)=C(\C(=O)NCC(F)(F)F)C(=O)NC1C[C@H](c2cccc(F)c2)N(c2ccc3ncc(C)n3n2)C1
InChIInChI=1S/C25H27F4N7O2/c1-14-11-31-20-7-8-21(34-36(14)20)35-12-18(10-19(35)16-5-4-6-17(26)9-16)33-24(38)22(15(2)30-3)23(37)32-13-25(27,28)29/h4-9,11,18-19,30H,10,12-13H2,1-3H3,(H,32,37)(H,33,38)/b22-15+/t18?,19-/m1/s1
InChIKeySZYJATYCTBZEDI-SCKLZBMNSA-N
XLogP2.78
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-N-[(5R)-5-(3-fluorophenyl)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]-1-N-methylbenzene-1,2-dicarboxamide;molecular hydrogen
CID 144738620
N-[(3S,5R)-1-(3-ethenylimidazo[1,2-b]pyridazin-6-yl)-5-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxopyridine-3-carboxamide;molecular hydrogen
CID 144738506
6-[(4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 66694368
3,5-dichloro-N-[(3S,5R)-1-[3-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-6-yl]-5-(3-fluorophenyl)pyrrolidin-3-yl]-2-hydroxybenzamide
CID 144738325
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl chloride
CID 86663106
ethyl 6-[2-(3-fluorophenyl)piperidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684898
ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 87106029
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(2-methylpropan-2-yl)oxy]imidazo[1,2-b]pyridazine-3-carboxamide
CID 87106081
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 66684546
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 56940863
N-[6-[2-(3-fluorophenyl)-4,4-dimethylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyacetamide
CID 123544334
[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]carbamic acid
CID 166784328

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide?
The IUPAC name of (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide (CID 144738752) is (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide.
What is the SMILES notation for (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide?
The canonical SMILES for (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide is CN/C(C)=C(\C(=O)NCC(F)(F)F)C(=O)NC1C[C@H](c2cccc(F)c2)N(c2ccc3ncc(C)n3n2)C1.
What is the InChIKey of (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide?
The InChIKey is SZYJATYCTBZEDI-SCKLZBMNSA-N. The full InChI is InChI=1S/C25H27F4N7O2/c1-14-11-31-20-7-8-21(34-36(14)20)35-12-18(10-19(35)16-5-4-6-17(26)9-16)33-24(38)22(15(2)30-3)23(37)32-13-25(27,28)29/h4-9,11,18-19,30H,10,12-13H2,1-3H3,(H,32,37)(H,33,38)/b22-15+/t18?,19-/m1/s1.
What are the key properties of (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide?
(2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide has a molecular weight of 533.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(5R)-5-(3-fluorophenyl)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-[1-(methylamino)ethylidene]-N'-(2,2,2-trifluoroethyl)propanediamide is sourced from PubChem (CID 144738752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).