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

C25H25FN6O2 — CID 144738506

IUPACN-[(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
SMILESC=Cc1cnc2ccc(N3C[C@@H](NC(=O)c4cccn(C)c4=O)C[C@@H]3c3cccc(F)c3)nn12.[H][H]
InChIInChI=1S/C25H23FN6O2.H2/c1-3-19-14-27-22-9-10-23(29-32(19)22)31-15-18(13-21(31)16-6-4-7-17(26)12-16)28-24(33)20-8-5-11-30(2)25(20)34;/h3-12,14,18,21H,1,13,15H2,2H3,(H,28,33);1H/t18-,21+;/m0./s1
InChIKeyNCBHNKMJUPWJDX-OZYANKIXSA-N
MW460.51 g/mol
LogP3.21
Rot. Bonds5

About 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

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 (PubChem CID 144738506) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID144738506
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC NameN-[(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
SMILESC=Cc1cnc2ccc(N3C[C@@H](NC(=O)c4cccn(C)c4=O)C[C@@H]3c3cccc(F)c3)nn12.[H][H]
InChIInChI=1S/C25H23FN6O2.H2/c1-3-19-14-27-22-9-10-23(29-32(19)22)31-15-18(13-21(31)16-6-4-7-17(26)12-16)28-24(33)20-8-5-11-30(2)25(20)34;/h3-12,14,18,21H,1,13,15H2,2H3,(H,28,33);1H/t18-,21+;/m0./s1
InChIKeyNCBHNKMJUPWJDX-OZYANKIXSA-N
XLogP3.21
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
N-ethyl-6-[(3S)-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene
CID 144738717
(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
6-[(4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 66694368
ethane;1-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxamide;pyridine
CID 144738199
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl chloride
CID 86663106
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
[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]carbamic acid
CID 118158296
N-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-methoxypropanamide
CID 77178143
3-(3-fluorophenyl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 162486125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1cnc2ccc(N3C[C@@H](NC(=O)c4cccn(C)c4=O)C[C@@H]3c3cccc(F)c3)nn12.[H][H].
What is the InChIKey of 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?
The InChIKey is NCBHNKMJUPWJDX-OZYANKIXSA-N. The full InChI is InChI=1S/C25H23FN6O2.H2/c1-3-19-14-27-22-9-10-23(29-32(19)22)31-15-18(13-21(31)16-6-4-7-17(26)12-16)28-24(33)20-8-5-11-30(2)25(20)34;/h3-12,14,18,21H,1,13,15H2,2H3,(H,28,33);1H/t18-,21+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 460.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144738506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).