N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

C29H30ClFN6O — CID 51003477

About N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 51003477) has the molecular formula C29H30ClFN6O and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
• PubChem CID: 51003477
• Molecular Formula: C29H30ClFN6O
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
• SMILES: O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(Cc1ccc(Cl)cc1)C[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C29H30ClFN6O/c30-23-9-3-20(4-10-23)17-36(18-25-13-24(31)15-32-25)29(38)22-7-5-21(6-8-22)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)/t24-,25+/m1/s1
• InChIKey: JHAQDACUOASJFN-RPBOFIJWSA-N
• XLogP: 5.21
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 51003477) is N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(Cc1ccc(Cl)cc1)C[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?

The InChIKey is JHAQDACUOASJFN-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H30ClFN6O/c30-23-9-3-20(4-10-23)17-36(18-25-13-24(31)15-32-25)29(38)22-7-5-21(6-8-22)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)/t24-,25+/m1/s1.

What are the key properties of N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?

N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 533.05 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 51003477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).