N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide

C27H31N9O3 — CID 144738320

About N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide

N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide (PubChem CID 144738320) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide
• PubChem CID: 144738320
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide
• SMILES: C=CCn1c(C)c(C(=O)N[C@H]2CCN(c3ccc4nc(NC(=O)NCC)cn4n3)C2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H31N9O3/c1-4-14-35-18(3)24(26(38)36(35)20-9-7-6-8-10-20)25(37)29-19-13-15-33(16-19)23-12-11-22-30-21(17-34(22)32-23)31-27(39)28-5-2/h4,6-12,17,19H,1,5,13-16H2,2-3H3,(H,29,37)(H2,28,31,39)/t19-/m0/s1
• InChIKey: FJUYYMKUJDVCRY-IBGZPJMESA-N
• XLogP: 2.33
• TPSA: 130.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide?

The IUPAC name of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide (CID 144738320) is N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide is C=CCn1c(C)c(C(=O)N[C@H]2CCN(c3ccc4nc(NC(=O)NCC)cn4n3)C2)c(=O)n1-c1ccccc1.

What is the InChIKey of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide?

The InChIKey is FJUYYMKUJDVCRY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N9O3/c1-4-14-35-18(3)24(26(38)36(35)20-9-7-6-8-10-20)25(37)29-19-13-15-33(16-19)23-12-11-22-30-21(17-34(22)32-23)31-27(39)28-5-2/h4,6-12,17,19H,1,5,13-16H2,2-3H3,(H,29,37)(H2,28,31,39)/t19-/m0/s1.

What are the key properties of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide?

N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-3-methyl-5-oxo-1-phenyl-2-prop-2-enylpyrazole-4-carboxamide is sourced from PubChem (CID 144738320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).