acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide

About acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide

acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide (PubChem CID 144737896) has the molecular formula C31H37FN6O and a molecular weight of 528.68 g/mol. Its IUPAC name is acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide
PubChem CID	144737896
Molecular Formula	C31H37FN6O
Molecular Weight	528.68 g/mol
Exact Mass	528.30
IUPAC Name	acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide
SMILES	C#C.C/C=C/c1cnc(C(=O)N[C@H]2CCN(c3ccc4ncc(C)n4n3)C2)cc1C.CC.Fc1ccccc1
InChI	InChI=1S/C21H24N6O.C6H5F.C2H6.C2H2/c1-4-5-16-12-22-18(10-14(16)2)21(28)24-17-8-9-26(13-17)20-7-6-19-23-11-15(3)27(19)25-20;7-6-4-2-1-3-5-6;2*1-2/h4-7,10-12,17H,8-9,13H2,1-3H3,(H,24,28);1-5H;1-2H3;1-2H/b5-4+;;;/t17-;;;/m0.../s1
InChIKey	VKPASCKKTJFMPX-SCVRVQDPSA-N
XLogP	5.88
TPSA	75.42 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide?

The IUPAC name of acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide (CID 144737896) is acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide.

What is the SMILES notation for acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide?

The canonical SMILES for acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide is C#C.C/C=C/c1cnc(C(=O)N[C@H]2CCN(c3ccc4ncc(C)n4n3)C2)cc1C.CC.Fc1ccccc1.

What is the InChIKey of acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide?

The InChIKey is VKPASCKKTJFMPX-SCVRVQDPSA-N. The full InChI is InChI=1S/C21H24N6O.C6H5F.C2H6.C2H2/c1-4-5-16-12-22-18(10-14(16)2)21(28)24-17-8-9-26(13-17)20-7-6-19-23-11-15(3)27(19)25-20;7-6-4-2-1-3-5-6;2*1-2/h4-7,10-12,17H,8-9,13H2,1-3H3,(H,24,28);1-5H;1-2H3;1-2H/b5-4+;;;/t17-;;;/m0.../s1.

What are the key properties of acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide?

acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 144737896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).