3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide

C28H28F3N7O — CID 146476032

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide
SMILESCN[C@@H]1CCCN(Cc2ccc(NC(=O)C3=CN=CC(C#Cc4cnc5cccnn45)C3)cc2C(F)(F)F)C1
InChIInChI=1S/C28H28F3N7O/c1-32-23-4-3-11-37(18-23)17-20-7-8-22(13-25(20)28(29,30)31)36-27(39)21-12-19(14-33-15-21)6-9-24-16-34-26-5-2-10-35-38(24)26/h2,5,7-8,10,13-16,19,23,32H,3-4,11-12,17-18H2,1H3,(H,36,39)/t19?,23-/m1/s1
InChIKeyFBFGYUOUODWHTH-LEQGEALCSA-N
MW535.57 g/mol
LogP3.90
Rot. Bonds5

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide (PubChem CID 146476032) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide
PubChem CID146476032
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide
SMILESCN[C@@H]1CCCN(Cc2ccc(NC(=O)C3=CN=CC(C#Cc4cnc5cccnn45)C3)cc2C(F)(F)F)C1
InChIInChI=1S/C28H28F3N7O/c1-32-23-4-3-11-37(18-23)17-20-7-8-22(13-25(20)28(29,30)31)36-27(39)21-12-19(14-33-15-21)6-9-24-16-34-26-5-2-10-35-38(24)26/h2,5,7-8,10,13-16,19,23,32H,3-4,11-12,17-18H2,1H3,(H,36,39)/t19?,23-/m1/s1
InChIKeyFBFGYUOUODWHTH-LEQGEALCSA-N
XLogP3.90
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide (CID 146476032) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide is CN[C@@H]1CCCN(Cc2ccc(NC(=O)C3=CN=CC(C#Cc4cnc5cccnn45)C3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide?
The InChIKey is FBFGYUOUODWHTH-LEQGEALCSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-32-23-4-3-11-37(18-23)17-20-7-8-22(13-25(20)28(29,30)31)36-27(39)21-12-19(14-33-15-21)6-9-24-16-34-26-5-2-10-35-38(24)26/h2,5,7-8,10,13-16,19,23,32H,3-4,11-12,17-18H2,1H3,(H,36,39)/t19?,23-/m1/s1.
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[(3R)-3-(methylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 146476032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).