4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid

C30H31FN6O3 — CID 53323485

About 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid

4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid (PubChem CID 53323485) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid
• PubChem CID: 53323485
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CN(C[C@@H]2C[C@@H](F)CN2)C(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)cc1
• InChI: InChI=1S/C30H31FN6O3/c31-24-13-25(32-15-24)18-36(17-20-3-5-23(6-4-20)30(39)40)29(38)22-9-7-21(8-10-22)26-16-34-28-12-11-27(35-37(26)28)33-14-19-1-2-19/h3-12,16,19,24-25,32H,1-2,13-15,17-18H2,(H,33,35)(H,39,40)/t24-,25+/m1/s1
• InChIKey: PYOVWPKZQQGVMZ-RPBOFIJWSA-N
• XLogP: 4.26
• TPSA: 111.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid (CID 53323485) is 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN(C[C@@H]2C[C@@H](F)CN2)C(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)cc1.

What is the InChIKey of 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid?

The InChIKey is PYOVWPKZQQGVMZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H31FN6O3/c31-24-13-25(32-15-24)18-36(17-20-3-5-23(6-4-20)30(39)40)29(38)22-9-7-21(8-10-22)26-16-34-28-12-11-27(35-37(26)28)33-14-19-1-2-19/h3-12,16,19,24-25,32H,1-2,13-15,17-18H2,(H,33,35)(H,39,40)/t24-,25+/m1/s1.

What are the key properties of 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid?

4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid has a molecular weight of 542.62 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoyl]-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 53323485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).