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

C28H35N9O4 — CID 144738295

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

N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 144738295) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 144738295
• Molecular Formula: C28H35N9O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• IUPAC Name: N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: CCNC(=O)Nc1cn2nc(N3CC[C@H](NC(=O)c4c(C)n(CC(O)CC)n(-c5ccccc5)c4=O)C3)ccc2n1
• InChI: InChI=1S/C28H35N9O4/c1-4-21(38)16-36-18(3)25(27(40)37(36)20-9-7-6-8-10-20)26(39)30-19-13-14-34(15-19)24-12-11-23-31-22(17-35(23)33-24)32-28(41)29-5-2/h6-12,17,19,21,38H,4-5,13-16H2,1-3H3,(H,30,39)(H2,29,32,41)/t19-,21?/m0/s1
• InChIKey: BWQHYNHGVFRLLM-ZQRQZVKFSA-N
• XLogP: 1.91
• TPSA: 150.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 144738295) is N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide.

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

The canonical SMILES for N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is CCNC(=O)Nc1cn2nc(N3CC[C@H](NC(=O)c4c(C)n(CC(O)CC)n(-c5ccccc5)c4=O)C3)ccc2n1.

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

The InChIKey is BWQHYNHGVFRLLM-ZQRQZVKFSA-N. The full InChI is InChI=1S/C28H35N9O4/c1-4-21(38)16-36-18(3)25(27(40)37(36)20-9-7-6-8-10-20)26(39)30-19-13-14-34(15-19)24-12-11-23-31-22(17-35(23)33-24)32-28(41)29-5-2/h6-12,17,19,21,38H,4-5,13-16H2,1-3H3,(H,30,39)(H2,29,32,41)/t19-,21?/m0/s1.

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

N-[(3S)-1-[2-(ethylcarbamoylamino)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 144738295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).